GENERAL INFO

Title: 000140592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72588
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: -313.981142545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0977 -0.0001 0.0002 0.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5897 -52.2221 -53.3941 -0.0049 -0.0039 -1.1790

JOB |

Energies

Energy Value Units
SCF Done: -313.981143166 Eh
Zero-point correction 0.217385 Eh
Thermal correction to Energy 0.228601 Eh
Thermal correction to Enthalpy 0.229546 Eh
Thermal correction to Gibbs Free Energy 0.180779 Eh
Sum of electronic and zero-point Energies -313.763758 Eh
Sum of electronic and thermal Energies -313.752542 Eh
Sum of electronic and thermal Enthalpies -313.751598 Eh
Sum of electronic and thermal Free Energies -313.800364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0977 -0.0005 0.0002 0.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5884 -52.2040 -53.4122 -0.0102 -0.0081 -1.1698

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