GENERAL INFO

Title: 000031005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 O 2
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: -1045.81950517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0085 1.3859 -0.3823 2.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1769 -151.4138 -136.7201 1.0448 6.3293 -6.7575

JOB |

Energies

Energy Value Units
SCF Done: -1045.81947430 Eh
Zero-point correction 0.511785 Eh
Thermal correction to Energy 0.539232 Eh
Thermal correction to Enthalpy 0.540176 Eh
Thermal correction to Gibbs Free Energy 0.453429 Eh
Sum of electronic and zero-point Energies -1045.307690 Eh
Sum of electronic and thermal Energies -1045.280242 Eh
Sum of electronic and thermal Enthalpies -1045.279298 Eh
Sum of electronic and thermal Free Energies -1045.366046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9660 -1.3863 -0.5601 2.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4728 -151.9908 -136.9675 0.9195 -7.1408 6.0909

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