GENERAL INFO

Title: 000015431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14
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: -274.748457826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0144 -0.0391 0.0577 0.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6985 -46.3472 -44.9449 0.2321 -0.0808 -0.1146

JOB |

Energies

Energy Value Units
SCF Done: -274.748460212 Eh
Zero-point correction 0.193459 Eh
Thermal correction to Energy 0.200640 Eh
Thermal correction to Enthalpy 0.201584 Eh
Thermal correction to Gibbs Free Energy 0.162173 Eh
Sum of electronic and zero-point Energies -274.555001 Eh
Sum of electronic and thermal Energies -274.547820 Eh
Sum of electronic and thermal Enthalpies -274.546876 Eh
Sum of electronic and thermal Free Energies -274.586287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0144 -0.0390 0.0578 0.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6993 -46.3437 -44.9450 0.2287 -0.0839 -0.1138

Report data Creative Commons License
This HTML file Creative Commons License