GENERAL INFO

Title: 000107626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84856
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: -1193.77291641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3746 -0.0180 0.3285 1.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5873 -152.1026 -158.8186 10.6771 -31.5845 6.3831

JOB |

Energies

Energy Value Units
SCF Done: -1193.77302828 Eh
Zero-point correction 0.478675 Eh
Thermal correction to Energy 0.505347 Eh
Thermal correction to Enthalpy 0.506291 Eh
Thermal correction to Gibbs Free Energy 0.422875 Eh
Sum of electronic and zero-point Energies -1193.294353 Eh
Sum of electronic and thermal Energies -1193.267681 Eh
Sum of electronic and thermal Enthalpies -1193.266737 Eh
Sum of electronic and thermal Free Energies -1193.350153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3723 0.1970 -0.2727 1.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3436 -157.8766 -152.4181 -22.7875 23.5730 6.0656

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