GENERAL INFO

Title: 000285828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O4
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: -1154.52635360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8362 0.2135 -1.8568 2.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0682 -159.8329 -151.6043 2.8819 -13.2446 -2.1077

JOB |

Energies

Energy Value Units
SCF Done: -1154.52634214 Eh
Zero-point correction 0.449391 Eh
Thermal correction to Energy 0.476530 Eh
Thermal correction to Enthalpy 0.477474 Eh
Thermal correction to Gibbs Free Energy 0.388606 Eh
Sum of electronic and zero-point Energies -1154.076951 Eh
Sum of electronic and thermal Energies -1154.049812 Eh
Sum of electronic and thermal Enthalpies -1154.048868 Eh
Sum of electronic and thermal Free Energies -1154.137736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7500 -1.9023 -0.4283 2.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9094 -151.8491 -160.4764 12.7347 1.9960 0.3643

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