GENERAL INFO

Title: 000014723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1193.77098658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7283 6.2846 -0.8293 6.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8161 -169.8355 -159.1888 8.3653 18.4568 9.0139

JOB |

Energies

Energy Value Units
SCF Done: -1193.77096488 Eh
Zero-point correction 0.482750 Eh
Thermal correction to Energy 0.507537 Eh
Thermal correction to Enthalpy 0.508481 Eh
Thermal correction to Gibbs Free Energy 0.429594 Eh
Sum of electronic and zero-point Energies -1193.288215 Eh
Sum of electronic and thermal Energies -1193.263428 Eh
Sum of electronic and thermal Enthalpies -1193.262484 Eh
Sum of electronic and thermal Free Energies -1193.341371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6987 -6.2756 0.9802 6.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0609 -170.0722 -159.2251 -8.8567 -17.3850 9.4987

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