GENERAL INFO

Title: 000138396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72155
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: -312.757276885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.1258 -0.0005 0.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1525 -49.4689 -48.1191 0.0088 0.4302 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -312.757279458 Eh
Zero-point correction 0.194204 Eh
Thermal correction to Energy 0.204740 Eh
Thermal correction to Enthalpy 0.205684 Eh
Thermal correction to Gibbs Free Energy 0.157573 Eh
Sum of electronic and zero-point Energies -312.563076 Eh
Sum of electronic and thermal Energies -312.552539 Eh
Sum of electronic and thermal Enthalpies -312.551595 Eh
Sum of electronic and thermal Free Energies -312.599706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1258 0.0001 0.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1620 -49.4819 -48.1096 0.0001 0.3828 0.0039

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