GENERAL INFO

Title: 000103004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83896
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: -313.975533317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0852 -0.1446 0.5885 0.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8197 -54.6812 -52.2465 0.0137 -0.1501 -0.8847

JOB |

Energies

Energy Value Units
SCF Done: -313.975496022 Eh
Zero-point correction 0.217827 Eh
Thermal correction to Energy 0.228582 Eh
Thermal correction to Enthalpy 0.229526 Eh
Thermal correction to Gibbs Free Energy 0.181789 Eh
Sum of electronic and zero-point Energies -313.757669 Eh
Sum of electronic and thermal Energies -313.746914 Eh
Sum of electronic and thermal Enthalpies -313.745970 Eh
Sum of electronic and thermal Free Energies -313.793707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1022 0.1112 -0.5931 0.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8116 -54.7629 -52.1970 0.0495 0.1348 -0.7573

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