GENERAL INFO

Title: /72 72_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475559
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H9BIN3
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: -758.653453191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9863 0.8169 0.4635 8.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4405 -92.8143 -82.7655 -8.6561 -1.8309 -5.5878

JOB |

Energies

Energy Value Units
SCF Done: -758.653453191 Eh
Zero-point correction 0.164343 Eh
Thermal correction to Energy 0.175298 Eh
Thermal correction to Enthalpy 0.176242 Eh
Thermal correction to Gibbs Free Energy 0.125021 Eh
Sum of electronic and zero-point Energies -758.489111 Eh
Sum of electronic and thermal Energies -758.478155 Eh
Sum of electronic and thermal Enthalpies -758.477211 Eh
Sum of electronic and thermal Free Energies -758.528432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9863 0.8169 0.4635 8.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4405 -92.8143 -82.7655 -8.6562 -1.8309 -5.5878

JOB |

Energies

Energy Value Units
SCF Done: -759.157611942 Eh

Energy Value Units
HF -759.1576119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9968 0.7614 0.4153 8.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8487 -94.0254 -83.5903 -8.8241 -1.9310 -5.8839

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