GENERAL INFO

Title: 000086582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20
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: -544.665294419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3809 0.0000 0.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7603 -83.7124 -86.4235 0.0000 0.5547 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -544.665294149 Eh
Zero-point correction 0.299940 Eh
Thermal correction to Energy 0.313687 Eh
Thermal correction to Enthalpy 0.314631 Eh
Thermal correction to Gibbs Free Energy 0.257964 Eh
Sum of electronic and zero-point Energies -544.365354 Eh
Sum of electronic and thermal Energies -544.351607 Eh
Sum of electronic and thermal Enthalpies -544.350663 Eh
Sum of electronic and thermal Free Energies -544.407330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3809 0.0000 0.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7618 -83.7310 -86.4220 0.0000 0.5556 0.0000

Report data Creative Commons License
This HTML file Creative Commons License