GENERAL INFO

Title: 000011675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18
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: -315.190337929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1814 -54.8932 -54.9064 0.0007 0.0003 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -315.190336110 Eh
Zero-point correction 0.239586 Eh
Thermal correction to Energy 0.249804 Eh
Thermal correction to Enthalpy 0.250748 Eh
Thermal correction to Gibbs Free Energy 0.206463 Eh
Sum of electronic and zero-point Energies -314.950751 Eh
Sum of electronic and thermal Energies -314.940532 Eh
Sum of electronic and thermal Enthalpies -314.939588 Eh
Sum of electronic and thermal Free Energies -314.983873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1816 -54.8934 -54.9059 -0.0007 -0.0010 0.0002

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