GENERAL INFO

Title: 000137724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70774
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: -312.785402839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0956 -0.3249 -0.0365 0.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4747 -50.3795 -51.7280 -0.2098 0.9267 -0.2243

JOB |

Energies

Energy Value Units
SCF Done: -312.785400523 Eh
Zero-point correction 0.199251 Eh
Thermal correction to Energy 0.207627 Eh
Thermal correction to Enthalpy 0.208572 Eh
Thermal correction to Gibbs Free Energy 0.166509 Eh
Sum of electronic and zero-point Energies -312.586150 Eh
Sum of electronic and thermal Energies -312.577773 Eh
Sum of electronic and thermal Enthalpies -312.576829 Eh
Sum of electronic and thermal Free Energies -312.618891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0996 -0.3240 -0.0338 0.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4781 -50.3986 -51.7168 -0.1984 0.9351 -0.2564

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