GENERAL INFO

Title: 000137726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70772
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: -312.792517438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1055 0.2929 0.0174 0.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5999 -49.8510 -51.8976 0.3539 -0.6614 -0.3073

JOB |

Energies

Energy Value Units
SCF Done: -312.792526302 Eh
Zero-point correction 0.198322 Eh
Thermal correction to Energy 0.206988 Eh
Thermal correction to Enthalpy 0.207932 Eh
Thermal correction to Gibbs Free Energy 0.165663 Eh
Sum of electronic and zero-point Energies -312.594204 Eh
Sum of electronic and thermal Energies -312.585538 Eh
Sum of electronic and thermal Enthalpies -312.584594 Eh
Sum of electronic and thermal Free Energies -312.626863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1119 0.2907 -0.0117 0.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5969 -49.8802 -51.8720 -0.3371 -0.6958 0.3214

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