GENERAL INFO

Title: 000135980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70010
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: -312.775331478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1155 -0.0323 0.0403 0.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8201 -50.5716 -50.7627 -0.1902 -0.4108 0.2893

JOB |

Energies

Energy Value Units
SCF Done: -312.775338621 Eh
Zero-point correction 0.199728 Eh
Thermal correction to Energy 0.207601 Eh
Thermal correction to Enthalpy 0.208545 Eh
Thermal correction to Gibbs Free Energy 0.167168 Eh
Sum of electronic and zero-point Energies -312.575610 Eh
Sum of electronic and thermal Energies -312.567738 Eh
Sum of electronic and thermal Enthalpies -312.566794 Eh
Sum of electronic and thermal Free Energies -312.608170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1156 0.0345 -0.0386 0.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8323 -50.6205 -50.7023 0.1377 0.4091 0.3078

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