GENERAL INFO

Title: 000003691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1852
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: -1155.66607994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4116 -2.6573 1.2885 2.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4259 -157.6944 -156.6914 11.9205 -2.8655 0.6431

JOB |

Energies

Energy Value Units
SCF Done: -1155.66609149 Eh
Zero-point correction 0.474010 Eh
Thermal correction to Energy 0.499537 Eh
Thermal correction to Enthalpy 0.500481 Eh
Thermal correction to Gibbs Free Energy 0.420630 Eh
Sum of electronic and zero-point Energies -1155.192082 Eh
Sum of electronic and thermal Energies -1155.166555 Eh
Sum of electronic and thermal Enthalpies -1155.165611 Eh
Sum of electronic and thermal Free Energies -1155.245462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3827 -2.6707 1.2706 2.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4287 -157.7527 -156.6454 11.9941 -2.7846 0.3261

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