GENERAL INFO

Title: 56__bicyclo_dimethylaniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477493
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H24BN
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -703.585811805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6587 1.3958 -0.4292 1.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9054 -95.8012 -110.8221 0.0899 1.2149 -4.4030

JOB |

Energies

Energy Value Units
SCF Done: -703.585811805 Eh
Zero-point correction 0.378933 Eh
Thermal correction to Energy 0.395614 Eh
Thermal correction to Enthalpy 0.396558 Eh
Thermal correction to Gibbs Free Energy 0.334518 Eh
Sum of electronic and zero-point Energies -703.206878 Eh
Sum of electronic and thermal Energies -703.190198 Eh
Sum of electronic and thermal Enthalpies -703.189254 Eh
Sum of electronic and thermal Free Energies -703.251293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6587 1.3958 -0.4292 1.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9054 -95.8012 -110.8221 0.0899 1.2149 -4.4030

JOB |

Energies

Energy Value Units
SCF Done: -703.728819754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4031 1.4581 -0.4551 1.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0175 -97.2716 -113.1660 0.8258 1.4557 -4.7130

JOB |

Energies

Energy Value Units
SCF Done: -703.728819754 Eh
Zero-point correction 0.376211 Eh
Thermal correction to Energy 0.393023 Eh
Thermal correction to Enthalpy 0.393968 Eh
Thermal correction to Gibbs Free Energy 0.331629 Eh
Sum of electronic and zero-point Energies -703.352609 Eh
Sum of electronic and thermal Energies -703.335796 Eh
Sum of electronic and thermal Enthalpies -703.334852 Eh
Sum of electronic and thermal Free Energies -703.397191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4031 1.4581 -0.4551 1.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0175 -97.2716 -113.1660 0.8258 1.4557 -4.7130

JOB |

Energies

Energy Value Units
SCF Done: -703.728819754 Eh

Energy Value Units
HF -703.7288198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4031 1.4581 -0.4551 1.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0175 -97.2716 -113.1660 0.8258 1.4557 -4.7130

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