GENERAL INFO

Title: 000117971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -620.847230556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6930 -89.9650 -102.9044 1.0786 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -620.847257064 Eh
Zero-point correction 0.310976 Eh
Thermal correction to Energy 0.326960 Eh
Thermal correction to Enthalpy 0.327905 Eh
Thermal correction to Gibbs Free Energy 0.266744 Eh
Sum of electronic and zero-point Energies -620.536281 Eh
Sum of electronic and thermal Energies -620.520297 Eh
Sum of electronic and thermal Enthalpies -620.519352 Eh
Sum of electronic and thermal Free Energies -620.580513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6521 -90.0067 -102.9045 -1.0322 0.0001 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License