GENERAL INFO

Title: 000136316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69725
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: -312.793927297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0793 -0.0498 -0.0401 0.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9860 -49.8131 -51.5418 0.2586 -0.6558 -0.3069

JOB |

Energies

Energy Value Units
SCF Done: -312.793926029 Eh
Zero-point correction 0.196863 Eh
Thermal correction to Energy 0.206270 Eh
Thermal correction to Enthalpy 0.207214 Eh
Thermal correction to Gibbs Free Energy 0.163230 Eh
Sum of electronic and zero-point Energies -312.597063 Eh
Sum of electronic and thermal Energies -312.587656 Eh
Sum of electronic and thermal Enthalpies -312.586712 Eh
Sum of electronic and thermal Free Energies -312.630696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0797 0.0491 0.0402 0.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9964 -49.8122 -51.5336 -0.2520 0.6594 -0.3275

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