GENERAL INFO

Title: 000030874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24
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: -509.002394585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.3037 -0.2405 0.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2202 -86.6056 -80.1699 -0.0067 -0.0013 0.5256

JOB |

Energies

Energy Value Units
SCF Done: -509.002324574 Eh
Zero-point correction 0.333963 Eh
Thermal correction to Energy 0.351361 Eh
Thermal correction to Enthalpy 0.352305 Eh
Thermal correction to Gibbs Free Energy 0.284606 Eh
Sum of electronic and zero-point Energies -508.668361 Eh
Sum of electronic and thermal Energies -508.650964 Eh
Sum of electronic and thermal Enthalpies -508.650020 Eh
Sum of electronic and thermal Free Energies -508.717719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1765 -0.3447 0.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2174 -85.8954 -80.8828 -0.0067 -0.0036 2.0893

Report data Creative Commons License
This HTML file Creative Commons License