GENERAL INFO

Title: 000227846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34O3
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: -1082.96337585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8379 -0.7193 0.6263 2.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6037 -143.3782 -153.3302 8.2576 25.2160 -1.5708

JOB |

Energies

Energy Value Units
SCF Done: -1082.96336299 Eh
Zero-point correction 0.515912 Eh
Thermal correction to Energy 0.540949 Eh
Thermal correction to Enthalpy 0.541893 Eh
Thermal correction to Gibbs Free Energy 0.463882 Eh
Sum of electronic and zero-point Energies -1082.447451 Eh
Sum of electronic and thermal Energies -1082.422414 Eh
Sum of electronic and thermal Enthalpies -1082.421470 Eh
Sum of electronic and thermal Free Energies -1082.499481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8341 -0.7101 0.6537 2.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4568 -143.4733 -153.5931 8.5128 25.4659 -1.7316

Report data Creative Commons License
This HTML file Creative Commons License