GENERAL INFO

Title: 000129666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67106
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: -1155.65954809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9045 3.1603 0.1521 5.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2209 -157.9200 -157.3960 23.6132 -2.4280 2.1064

JOB |

Energies

Energy Value Units
SCF Done: -1155.65955522 Eh
Zero-point correction 0.472552 Eh
Thermal correction to Energy 0.498726 Eh
Thermal correction to Enthalpy 0.499670 Eh
Thermal correction to Gibbs Free Energy 0.417739 Eh
Sum of electronic and zero-point Energies -1155.187003 Eh
Sum of electronic and thermal Energies -1155.160830 Eh
Sum of electronic and thermal Enthalpies -1155.159885 Eh
Sum of electronic and thermal Free Energies -1155.241816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9565 3.0607 0.4748 5.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0262 -157.6696 -156.9673 23.4713 0.4174 2.0922

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