GENERAL INFO

Title: 000028477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28
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: -511.447938049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 -0.0794 0.0482 0.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9915 -86.7340 -87.7279 -0.7398 -0.1433 0.4029

JOB |

Energies

Energy Value Units
SCF Done: -511.447940941 Eh
Zero-point correction 0.380476 Eh
Thermal correction to Energy 0.398510 Eh
Thermal correction to Enthalpy 0.399455 Eh
Thermal correction to Gibbs Free Energy 0.333142 Eh
Sum of electronic and zero-point Energies -511.067465 Eh
Sum of electronic and thermal Energies -511.049431 Eh
Sum of electronic and thermal Enthalpies -511.048486 Eh
Sum of electronic and thermal Free Energies -511.114799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -0.0799 0.0475 0.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9843 -86.7479 -87.7220 -0.7467 -0.1552 0.4024

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