GENERAL INFO

Title: 000110484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 2
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: -1005.36990162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7205 0.3859 0.3380 0.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5375 -134.7723 -146.4064 2.8397 -1.5677 1.0742

JOB |

Energies

Energy Value Units
SCF Done: -1005.36989326 Eh
Zero-point correction 0.459869 Eh
Thermal correction to Energy 0.485208 Eh
Thermal correction to Enthalpy 0.486152 Eh
Thermal correction to Gibbs Free Energy 0.404776 Eh
Sum of electronic and zero-point Energies -1004.910024 Eh
Sum of electronic and thermal Energies -1004.884685 Eh
Sum of electronic and thermal Enthalpies -1004.883741 Eh
Sum of electronic and thermal Free Energies -1004.965118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7168 -0.3969 0.3330 0.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5250 -134.8916 -146.4616 2.8713 1.4652 -0.9946

Report data Creative Commons License
This HTML file Creative Commons License