GENERAL INFO

Title: 000078248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 1
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: -855.376655814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7695 -3.0553 -0.0116 3.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2670 -133.9767 -132.3122 -15.9637 0.0747 -0.1166

JOB |

Energies

Energy Value Units
SCF Done: -855.376655778 Eh
Zero-point correction 0.470291 Eh
Thermal correction to Energy 0.494878 Eh
Thermal correction to Enthalpy 0.495822 Eh
Thermal correction to Gibbs Free Energy 0.411558 Eh
Sum of electronic and zero-point Energies -854.906365 Eh
Sum of electronic and thermal Energies -854.881778 Eh
Sum of electronic and thermal Enthalpies -854.880833 Eh
Sum of electronic and thermal Free Energies -854.965098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7641 3.0567 0.0005 3.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6571 -133.9394 -132.3122 17.3265 -0.0432 0.0493

Report data Creative Commons License
This HTML file Creative Commons License