GENERAL INFO

Title: 000007868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5767
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: -313.977296622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3288 -0.4845 0.1333 0.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9917 -52.0028 -53.7704 -1.1148 -0.8031 -0.1750

JOB |

Energies

Energy Value Units
SCF Done: -313.977271899 Eh
Zero-point correction 0.216985 Eh
Thermal correction to Energy 0.227583 Eh
Thermal correction to Enthalpy 0.228527 Eh
Thermal correction to Gibbs Free Energy 0.182234 Eh
Sum of electronic and zero-point Energies -313.760287 Eh
Sum of electronic and thermal Energies -313.749689 Eh
Sum of electronic and thermal Enthalpies -313.748745 Eh
Sum of electronic and thermal Free Energies -313.795038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3067 -0.5104 -0.0769 0.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8690 -52.1132 -53.8357 1.1076 -0.8831 0.0841

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