GENERAL INFO

Title: 000088151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56686
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: -313.980886919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0276 0.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0867 -51.0929 -54.1286 -0.4270 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -313.980883885 Eh
Zero-point correction 0.217540 Eh
Thermal correction to Energy 0.228680 Eh
Thermal correction to Enthalpy 0.229624 Eh
Thermal correction to Gibbs Free Energy 0.181343 Eh
Sum of electronic and zero-point Energies -313.763344 Eh
Sum of electronic and thermal Energies -313.752204 Eh
Sum of electronic and thermal Enthalpies -313.751260 Eh
Sum of electronic and thermal Free Energies -313.799541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0276 0.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0843 -51.0953 -54.1305 -0.4270 0.0000 0.0004

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