GENERAL INFO

Title: /70 70_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475515
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H10BIN2
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: -628.394902398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4922 -0.5750 -0.8079 8.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2010 -67.0476 -79.4886 5.3679 0.4281 -3.0170

JOB |

Energies

Energy Value Units
SCF Done: -628.394902398 Eh
Zero-point correction 0.153183 Eh
Thermal correction to Energy 0.163487 Eh
Thermal correction to Enthalpy 0.164431 Eh
Thermal correction to Gibbs Free Energy 0.114238 Eh
Sum of electronic and zero-point Energies -628.241719 Eh
Sum of electronic and thermal Energies -628.231416 Eh
Sum of electronic and thermal Enthalpies -628.230471 Eh
Sum of electronic and thermal Free Energies -628.280665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4922 -0.5750 -0.8079 8.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2010 -67.0476 -79.4886 5.3679 0.4281 -3.0170

JOB |

Energies

Energy Value Units
SCF Done: -628.760175954 Eh

Energy Value Units
HF -628.760176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3917 -0.4470 -0.7128 8.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6476 -67.7074 -79.9139 5.2502 0.8905 -3.0480

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