GENERAL INFO

Title: 000001729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/703
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: -1003.25845076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5133 -2.1978 1.7208 3.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4204 -136.2315 -135.2107 9.8392 -3.4740 0.6044

JOB |

Energies

Energy Value Units
SCF Done: -1003.25834949 Eh
Zero-point correction 0.437900 Eh
Thermal correction to Energy 0.460023 Eh
Thermal correction to Enthalpy 0.460967 Eh
Thermal correction to Gibbs Free Energy 0.387978 Eh
Sum of electronic and zero-point Energies -1002.820450 Eh
Sum of electronic and thermal Energies -1002.798326 Eh
Sum of electronic and thermal Enthalpies -1002.797382 Eh
Sum of electronic and thermal Free Energies -1002.870372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4013 2.2793 1.7737 3.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3990 -135.6603 -135.1682 8.2918 2.7595 -0.4144

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