GENERAL INFO

Title: 000023459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26
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: -472.200253132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 -0.0163 -0.0922 0.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8568 -80.9554 -79.1904 0.1607 -0.2835 -0.6848

JOB |

Energies

Energy Value Units
SCF Done: -472.200265090 Eh
Zero-point correction 0.352531 Eh
Thermal correction to Energy 0.369420 Eh
Thermal correction to Enthalpy 0.370365 Eh
Thermal correction to Gibbs Free Energy 0.306097 Eh
Sum of electronic and zero-point Energies -471.847734 Eh
Sum of electronic and thermal Energies -471.830845 Eh
Sum of electronic and thermal Enthalpies -471.829900 Eh
Sum of electronic and thermal Free Energies -471.894168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0118 0.0192 -0.0917 0.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8608 -80.9949 -79.1453 0.1402 0.2686 0.6306

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