GENERAL INFO

Title: /26 26_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474454
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H6BIN4
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: -735.368511693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3414 -0.4148 0.0218 8.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2440 -80.5458 -80.4899 -8.1118 -0.0491 -0.4858

JOB |

Energies

Energy Value Units
SCF Done: -735.368511693 Eh
Zero-point correction 0.124114 Eh
Thermal correction to Energy 0.133727 Eh
Thermal correction to Enthalpy 0.134671 Eh
Thermal correction to Gibbs Free Energy 0.085404 Eh
Sum of electronic and zero-point Energies -735.244397 Eh
Sum of electronic and thermal Energies -735.234785 Eh
Sum of electronic and thermal Enthalpies -735.233840 Eh
Sum of electronic and thermal Free Energies -735.283108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3414 -0.4148 0.0218 8.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2440 -80.5458 -80.4899 -8.1118 -0.0491 -0.4858

JOB |

Energies

Energy Value Units
SCF Done: -735.853473938 Eh

Energy Value Units
HF -735.8534739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1583 -0.1497 0.0182 8.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8905 -80.4917 -81.3545 -8.6345 -0.0540 -0.4867

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