GENERAL INFO

Title: 000183475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 3
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: -1118.63807517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4003 0.0893 1.2386 1.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7636 -147.4687 -151.9618 -1.8058 3.0595 4.9660

JOB |

Energies

Energy Value Units
SCF Done: -1118.63789065 Eh
Zero-point correction 0.472052 Eh
Thermal correction to Energy 0.498541 Eh
Thermal correction to Enthalpy 0.499486 Eh
Thermal correction to Gibbs Free Energy 0.413567 Eh
Sum of electronic and zero-point Energies -1118.165839 Eh
Sum of electronic and thermal Energies -1118.139349 Eh
Sum of electronic and thermal Enthalpies -1118.138405 Eh
Sum of electronic and thermal Free Energies -1118.224324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4825 0.6712 0.9238 1.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1170 -144.1937 -155.7173 0.1668 3.1780 0.4123

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