GENERAL INFO

Title: 000020615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -314.002222545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0509 -0.0153 -0.0867 0.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5472 -52.7311 -52.4259 0.0327 0.2301 -0.0493

JOB |

Energies

Energy Value Units
SCF Done: -314.002201547 Eh
Zero-point correction 0.220139 Eh
Thermal correction to Energy 0.229496 Eh
Thermal correction to Enthalpy 0.230441 Eh
Thermal correction to Gibbs Free Energy 0.186198 Eh
Sum of electronic and zero-point Energies -313.782063 Eh
Sum of electronic and thermal Energies -313.772705 Eh
Sum of electronic and thermal Enthalpies -313.771761 Eh
Sum of electronic and thermal Free Energies -313.816003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0505 0.0125 -0.0874 0.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5482 -52.7270 -52.4265 0.0219 -0.2279 0.0574

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