GENERAL INFO

Title: 000159204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 5
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: -1268.92722823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5195 -0.5064 0.8705 6.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1924 -178.1871 -169.7521 -3.6572 3.5680 -7.7462

JOB |

Energies

Energy Value Units
SCF Done: -1268.92716747 Eh
Zero-point correction 0.482466 Eh
Thermal correction to Energy 0.509190 Eh
Thermal correction to Enthalpy 0.510134 Eh
Thermal correction to Gibbs Free Energy 0.426862 Eh
Sum of electronic and zero-point Energies -1268.444702 Eh
Sum of electronic and thermal Energies -1268.417978 Eh
Sum of electronic and thermal Enthalpies -1268.417033 Eh
Sum of electronic and thermal Free Energies -1268.500306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5532 0.2788 -0.7054 6.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3197 -177.5085 -169.9803 3.9321 -2.8013 -8.1454

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