GENERAL INFO

Title: /86 86_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475886
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H10BIN4
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: -737.847953545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4777 5.3613 0.2051 13.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4144 -62.4394 -90.5140 3.5538 1.3814 -0.4309

JOB |

Energies

Energy Value Units
SCF Done: -737.847953545 Eh
Zero-point correction 0.170714 Eh
Thermal correction to Energy 0.181729 Eh
Thermal correction to Enthalpy 0.182673 Eh
Thermal correction to Gibbs Free Energy 0.130297 Eh
Sum of electronic and zero-point Energies -737.677239 Eh
Sum of electronic and thermal Energies -737.666224 Eh
Sum of electronic and thermal Enthalpies -737.665280 Eh
Sum of electronic and thermal Free Energies -737.717656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4777 5.3613 0.2051 13.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4144 -62.4394 -90.5140 3.5538 1.3814 -0.4309

JOB |

Energies

Energy Value Units
SCF Done: -738.336676018 Eh

Energy Value Units
HF -738.336676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2599 5.2475 0.2078 13.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2609 -63.0928 -91.7183 3.6225 1.4260 -0.4204

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