GENERAL INFO

Title: 58__me_benzopyrrolidine_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477893
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H20BN
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: -548.761296931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1642 -8.7747 0.9351 9.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4034 -105.7127 -89.3960 -44.9135 5.2264 0.7659

JOB |

Energies

Energy Value Units
SCF Done: -548.761296931 Eh
Zero-point correction 0.303957 Eh
Thermal correction to Energy 0.318109 Eh
Thermal correction to Enthalpy 0.319053 Eh
Thermal correction to Gibbs Free Energy 0.262725 Eh
Sum of electronic and zero-point Energies -548.457340 Eh
Sum of electronic and thermal Energies -548.443188 Eh
Sum of electronic and thermal Enthalpies -548.442243 Eh
Sum of electronic and thermal Free Energies -548.498572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1642 -8.7747 0.9351 9.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4034 -105.7127 -89.3960 -44.9135 5.2264 0.7659

JOB |

Energies

Energy Value Units
SCF Done: -548.876722941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4054 -9.0066 0.9541 10.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6099 -108.3502 -92.1311 -45.9181 5.4515 0.7565

JOB |

Energies

Energy Value Units
SCF Done: -548.876722941 Eh
Zero-point correction 0.302060 Eh
Thermal correction to Energy 0.316237 Eh
Thermal correction to Enthalpy 0.317181 Eh
Thermal correction to Gibbs Free Energy 0.260764 Eh
Sum of electronic and zero-point Energies -548.574663 Eh
Sum of electronic and thermal Energies -548.560486 Eh
Sum of electronic and thermal Enthalpies -548.559542 Eh
Sum of electronic and thermal Free Energies -548.615959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4054 -9.0066 0.9541 10.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6099 -108.3502 -92.1311 -45.9181 5.4515 0.7565

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