GENERAL INFO

Title: 000102006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82431
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: -1268.92646710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6284 2.1410 -0.1060 3.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4925 -166.2138 -167.7667 24.8565 7.6001 1.3166

JOB |

Energies

Energy Value Units
SCF Done: -1268.92642888 Eh
Zero-point correction 0.484054 Eh
Thermal correction to Energy 0.511382 Eh
Thermal correction to Enthalpy 0.512326 Eh
Thermal correction to Gibbs Free Energy 0.425431 Eh
Sum of electronic and zero-point Energies -1268.442375 Eh
Sum of electronic and thermal Energies -1268.415047 Eh
Sum of electronic and thermal Enthalpies -1268.414103 Eh
Sum of electronic and thermal Free Energies -1268.500998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6714 2.0845 0.1390 3.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7509 -165.6521 -167.6923 22.9420 10.7209 1.3908

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