GENERAL INFO

Title: 000086539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58510
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: -511.447576434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1413 -0.1374 -0.0175 0.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1835 -87.3112 -87.4709 0.1593 0.0009 -0.5914

JOB |

Energies

Energy Value Units
SCF Done: -511.447541431 Eh
Zero-point correction 0.380672 Eh
Thermal correction to Energy 0.398672 Eh
Thermal correction to Enthalpy 0.399616 Eh
Thermal correction to Gibbs Free Energy 0.333525 Eh
Sum of electronic and zero-point Energies -511.066869 Eh
Sum of electronic and thermal Energies -511.048870 Eh
Sum of electronic and thermal Enthalpies -511.047926 Eh
Sum of electronic and thermal Free Energies -511.114016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1382 0.1405 -0.0176 0.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1692 -87.3019 -87.4764 0.1480 0.0103 0.5901

Report data Creative Commons License
This HTML file Creative Commons License