GENERAL INFO

Title: /36 36_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474687
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H15BINS
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: -1241.23404436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8603 5.5643 2.5447 9.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1238 -113.1530 -120.4772 -7.0615 0.4783 -0.7359

JOB |

Energies

Energy Value Units
SCF Done: -1241.23404436 Eh
Zero-point correction 0.247934 Eh
Thermal correction to Energy 0.264260 Eh
Thermal correction to Enthalpy 0.265204 Eh
Thermal correction to Gibbs Free Energy 0.200399 Eh
Sum of electronic and zero-point Energies -1240.986111 Eh
Sum of electronic and thermal Energies -1240.969785 Eh
Sum of electronic and thermal Enthalpies -1240.968841 Eh
Sum of electronic and thermal Free Energies -1241.033645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8603 5.5643 2.5447 9.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1238 -113.1530 -120.4772 -7.0614 0.4783 -0.7359

JOB |

Energies

Energy Value Units
SCF Done: -1241.96117333 Eh

Energy Value Units
HF -1241.9611733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7788 5.5042 2.3452 9.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7467 -113.5166 -120.7377 -7.3132 0.9104 -0.6286

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