GENERAL INFO

Title: 000015480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12402
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: -312.794546342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0700 0.0000 0.0000 0.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1632 -49.3270 -51.4815 0.0000 0.0001 0.1696

JOB |

Energies

Energy Value Units
SCF Done: -312.794546458 Eh
Zero-point correction 0.198106 Eh
Thermal correction to Energy 0.207030 Eh
Thermal correction to Enthalpy 0.207975 Eh
Thermal correction to Gibbs Free Energy 0.164944 Eh
Sum of electronic and zero-point Energies -312.596441 Eh
Sum of electronic and thermal Energies -312.587516 Eh
Sum of electronic and thermal Enthalpies -312.586572 Eh
Sum of electronic and thermal Free Energies -312.629603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0700 0.0000 0.0000 0.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1611 -49.3276 -51.4810 0.0000 0.0001 0.1730

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