GENERAL INFO

Title: 000138971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71642
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: -312.755881169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3887 -0.2880 -0.2149 0.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5206 -50.4458 -48.5815 -1.6055 1.2132 0.3317

JOB |

Energies

Energy Value Units
SCF Done: -312.755881446 Eh
Zero-point correction 0.194148 Eh
Thermal correction to Energy 0.204683 Eh
Thermal correction to Enthalpy 0.205627 Eh
Thermal correction to Gibbs Free Energy 0.156719 Eh
Sum of electronic and zero-point Energies -312.561734 Eh
Sum of electronic and thermal Energies -312.551199 Eh
Sum of electronic and thermal Enthalpies -312.550255 Eh
Sum of electronic and thermal Free Energies -312.599162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3867 -0.2990 0.2030 0.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4962 -50.4586 -48.6290 1.6013 1.2745 -0.4139

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