GENERAL INFO

Title: 000200425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 3
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: -1080.50568232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9562 -0.7726 -2.5449 2.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1470 -145.9556 -143.6946 -11.1325 2.8671 -1.7835

JOB |

Energies

Energy Value Units
SCF Done: -1080.50565978 Eh
Zero-point correction 0.469582 Eh
Thermal correction to Energy 0.494144 Eh
Thermal correction to Enthalpy 0.495088 Eh
Thermal correction to Gibbs Free Energy 0.416600 Eh
Sum of electronic and zero-point Energies -1080.036078 Eh
Sum of electronic and thermal Energies -1080.011516 Eh
Sum of electronic and thermal Enthalpies -1080.010572 Eh
Sum of electronic and thermal Free Energies -1080.089060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0280 -0.9112 -2.4694 2.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2232 -146.1809 -143.4391 -10.9853 2.2742 -1.9754

Report data Creative Commons License
This HTML file Creative Commons License