GENERAL INFO

Title: 000225753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O4
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: -1117.66655344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2621 3.3829 0.1112 3.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5719 -150.4425 -155.3837 0.2042 23.5015 1.6673

JOB |

Energies

Energy Value Units
SCF Done: -1117.66656426 Eh
Zero-point correction 0.468415 Eh
Thermal correction to Energy 0.492897 Eh
Thermal correction to Enthalpy 0.493841 Eh
Thermal correction to Gibbs Free Energy 0.416370 Eh
Sum of electronic and zero-point Energies -1117.198150 Eh
Sum of electronic and thermal Energies -1117.173667 Eh
Sum of electronic and thermal Enthalpies -1117.172723 Eh
Sum of electronic and thermal Free Energies -1117.250195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2403 3.3918 0.0862 3.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5317 -150.4041 -155.5654 0.8318 23.6388 1.4466

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