GENERAL INFO

Title: /80 80_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475733
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BIN2
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: -705.746992633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4778 1.7697 -0.0278 8.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0532 -96.1043 -79.2825 -0.0602 -0.0027 0.5378

JOB |

Energies

Energy Value Units
SCF Done: -705.746992633 Eh
Zero-point correction 0.192908 Eh
Thermal correction to Energy 0.203165 Eh
Thermal correction to Enthalpy 0.204109 Eh
Thermal correction to Gibbs Free Energy 0.154039 Eh
Sum of electronic and zero-point Energies -705.554084 Eh
Sum of electronic and thermal Energies -705.543828 Eh
Sum of electronic and thermal Enthalpies -705.542883 Eh
Sum of electronic and thermal Free Energies -705.592953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4778 1.7697 -0.0278 8.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0532 -96.1043 -79.2825 -0.0602 -0.0027 0.5378

JOB |

Energies

Energy Value Units
SCF Done: -706.191646043 Eh

Energy Value Units
HF -706.191646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3147 1.9283 -0.0313 8.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7056 -97.1262 -79.9278 0.1185 -0.0103 0.5239

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