GENERAL INFO

Title: 000073937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14
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: -312.790954546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0591 -0.2495 -0.0182 0.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6282 -49.6670 -51.8371 -0.1894 0.6149 -0.3882

JOB |

Energies

Energy Value Units
SCF Done: -312.790924652 Eh
Zero-point correction 0.198996 Eh
Thermal correction to Energy 0.207554 Eh
Thermal correction to Enthalpy 0.208498 Eh
Thermal correction to Gibbs Free Energy 0.165861 Eh
Sum of electronic and zero-point Energies -312.591929 Eh
Sum of electronic and thermal Energies -312.583371 Eh
Sum of electronic and thermal Enthalpies -312.582427 Eh
Sum of electronic and thermal Free Energies -312.625064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0494 -0.2522 -0.0071 0.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6252 -49.7873 -51.7243 0.1087 0.6672 0.5834

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