GENERAL INFO

Title: /95 95_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476067
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H15BINO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -727.997263719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4168 2.7603 0.1395 8.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4245 -92.2142 -87.6764 -1.2940 1.0885 -0.6729

JOB |

Energies

Energy Value Units
SCF Done: -727.997263719 Eh
Zero-point correction 0.228283 Eh
Thermal correction to Energy 0.238713 Eh
Thermal correction to Enthalpy 0.239658 Eh
Thermal correction to Gibbs Free Energy 0.191096 Eh
Sum of electronic and zero-point Energies -727.768981 Eh
Sum of electronic and thermal Energies -727.758550 Eh
Sum of electronic and thermal Enthalpies -727.757606 Eh
Sum of electronic and thermal Free Energies -727.806168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4168 2.7603 0.1395 8.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4245 -92.2142 -87.6764 -1.2940 1.0885 -0.6729

JOB |

Energies

Energy Value Units
SCF Done: -728.473650612 Eh

Energy Value Units
HF -728.4736506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2754 2.6934 0.0856 8.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4751 -92.5789 -88.0877 -1.9364 0.9295 -0.6215

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