GENERAL INFO

Title: 000180976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106425
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: -1003.20172254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7044 -0.9448 1.9213 4.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3579 -130.6422 -134.7641 13.1445 -13.5805 1.0918

JOB |

Energies

Energy Value Units
SCF Done: -1003.20168607 Eh
Zero-point correction 0.436570 Eh
Thermal correction to Energy 0.458572 Eh
Thermal correction to Enthalpy 0.459517 Eh
Thermal correction to Gibbs Free Energy 0.387827 Eh
Sum of electronic and zero-point Energies -1002.765116 Eh
Sum of electronic and thermal Energies -1002.743114 Eh
Sum of electronic and thermal Enthalpies -1002.742169 Eh
Sum of electronic and thermal Free Energies -1002.813860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7358 0.8613 1.8993 4.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6566 -130.4611 -134.6151 12.4425 13.3908 -0.7869

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