GENERAL INFO

Title: 000177809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105034
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: -1268.94155296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4347 -0.5218 4.2428 4.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2898 -160.6767 -171.7228 9.8483 -2.2437 1.0510

JOB |

Energies

Energy Value Units
SCF Done: -1268.94156085 Eh
Zero-point correction 0.483332 Eh
Thermal correction to Energy 0.511805 Eh
Thermal correction to Enthalpy 0.512749 Eh
Thermal correction to Gibbs Free Energy 0.421082 Eh
Sum of electronic and zero-point Energies -1268.458229 Eh
Sum of electronic and thermal Energies -1268.429756 Eh
Sum of electronic and thermal Enthalpies -1268.428812 Eh
Sum of electronic and thermal Free Energies -1268.520478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4437 0.9503 4.1644 4.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1160 -161.0024 -171.5227 10.0878 1.3875 -2.1175

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