GENERAL INFO

Title: /15 15_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474210
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H7B2IN4
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: -760.784819172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6152 -1.8526 0.0001 7.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1214 -93.8995 -85.4115 -1.3720 0.0007 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -760.784819172 Eh
Zero-point correction 0.136541 Eh
Thermal correction to Energy 0.147586 Eh
Thermal correction to Enthalpy 0.148530 Eh
Thermal correction to Gibbs Free Energy 0.096891 Eh
Sum of electronic and zero-point Energies -760.648279 Eh
Sum of electronic and thermal Energies -760.637233 Eh
Sum of electronic and thermal Enthalpies -760.636289 Eh
Sum of electronic and thermal Free Energies -760.687928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6152 -1.8526 0.0001 7.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1214 -93.8995 -85.4115 -1.3720 0.0007 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -761.294397059 Eh

Energy Value Units
HF -761.2943971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3629 -2.0044 0.0001 7.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4135 -94.6476 -86.0163 -2.0147 0.0008 0.0033

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