GENERAL INFO

Title: /45 45_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474911
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H8BIN4
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: -774.658731523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7475 -3.1941 0.0000 6.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6669 -94.2246 -85.7014 -4.4415 -0.0003 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -774.658731523 Eh
Zero-point correction 0.152369 Eh
Thermal correction to Energy 0.163183 Eh
Thermal correction to Enthalpy 0.164127 Eh
Thermal correction to Gibbs Free Energy 0.112710 Eh
Sum of electronic and zero-point Energies -774.506363 Eh
Sum of electronic and thermal Energies -774.495548 Eh
Sum of electronic and thermal Enthalpies -774.494604 Eh
Sum of electronic and thermal Free Energies -774.546021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7475 -3.1941 0.0000 6.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6669 -94.2246 -85.7014 -4.4415 -0.0003 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -775.183642960 Eh

Energy Value Units
HF -775.183643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4755 -3.3600 0.0000 6.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8687 -95.0476 -86.4707 -5.1606 -0.0003 0.0009

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