GENERAL INFO

Title: 000011549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16
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: -314.006307361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0771 0.0000 -0.0271 0.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2153 -52.6085 -52.5328 0.0000 0.2518 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -314.006313851 Eh
Zero-point correction 0.221499 Eh
Thermal correction to Energy 0.230243 Eh
Thermal correction to Enthalpy 0.231187 Eh
Thermal correction to Gibbs Free Energy 0.189267 Eh
Sum of electronic and zero-point Energies -313.784815 Eh
Sum of electronic and thermal Energies -313.776071 Eh
Sum of electronic and thermal Enthalpies -313.775127 Eh
Sum of electronic and thermal Free Energies -313.817047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0770 0.0000 -0.0275 0.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2134 -52.6085 -52.5300 0.0000 -0.2503 0.0000

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