GENERAL INFO

Title: 000188452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3
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: -1003.23859383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6831 -3.1805 -3.4162 7.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0383 -140.6816 -138.8748 -7.5349 -11.8424 -4.4077

JOB |

Energies

Energy Value Units
SCF Done: -1003.23862232 Eh
Zero-point correction 0.437477 Eh
Thermal correction to Energy 0.459257 Eh
Thermal correction to Enthalpy 0.460201 Eh
Thermal correction to Gibbs Free Energy 0.389764 Eh
Sum of electronic and zero-point Energies -1002.801145 Eh
Sum of electronic and thermal Energies -1002.779365 Eh
Sum of electronic and thermal Enthalpies -1002.778421 Eh
Sum of electronic and thermal Free Energies -1002.848858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6360 3.3367 3.3446 7.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6773 -141.4825 -138.8594 8.3701 11.7378 -4.7876

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