GENERAL INFO

Title: /59 59_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475231
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: -628.387201399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9675 0.0001 -1.6940 8.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4929 -62.6546 -80.4854 -0.0002 -2.4062 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -628.387201399 Eh
Zero-point correction 0.154423 Eh
Thermal correction to Energy 0.164309 Eh
Thermal correction to Enthalpy 0.165253 Eh
Thermal correction to Gibbs Free Energy 0.117089 Eh
Sum of electronic and zero-point Energies -628.232778 Eh
Sum of electronic and thermal Energies -628.222892 Eh
Sum of electronic and thermal Enthalpies -628.221948 Eh
Sum of electronic and thermal Free Energies -628.270113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9675 0.0001 -1.6940 8.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4929 -62.6546 -80.4854 -0.0002 -2.4062 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -628.750946545 Eh

Energy Value Units
HF -628.7509465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9016 0.0001 -1.5055 8.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2927 -63.3547 -81.0479 -0.0002 -2.7391 0.0000

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