GENERAL INFO

Title: 000013902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22
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: -545.925237915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0003 0.0505 0.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3257 -91.6790 -83.8052 1.9303 -0.0002 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -545.925238203 Eh
Zero-point correction 0.320093 Eh
Thermal correction to Energy 0.336195 Eh
Thermal correction to Enthalpy 0.337140 Eh
Thermal correction to Gibbs Free Energy 0.275994 Eh
Sum of electronic and zero-point Energies -545.605145 Eh
Sum of electronic and thermal Energies -545.589043 Eh
Sum of electronic and thermal Enthalpies -545.588099 Eh
Sum of electronic and thermal Free Energies -545.649245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 -0.0505 0.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3199 -91.6849 -83.8075 -1.9161 0.0022 0.0074

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