GENERAL INFO

Title: 000191181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 4
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: -1155.73347838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8228 -2.8143 -6.1060 8.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2008 -150.6176 -168.6965 0.8326 5.9421 -15.0695

JOB |

Energies

Energy Value Units
SCF Done: -1155.73335108 Eh
Zero-point correction 0.477926 Eh
Thermal correction to Energy 0.501666 Eh
Thermal correction to Enthalpy 0.502610 Eh
Thermal correction to Gibbs Free Energy 0.426681 Eh
Sum of electronic and zero-point Energies -1155.255425 Eh
Sum of electronic and thermal Energies -1155.231685 Eh
Sum of electronic and thermal Enthalpies -1155.230741 Eh
Sum of electronic and thermal Free Energies -1155.306670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6881 1.1828 6.7351 8.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8594 -144.4441 -175.2118 0.1792 -5.0586 -8.8524

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