GENERAL INFO

Title: 000131367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1004.34730502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4788 1.3768 -1.4977 4.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5365 -139.1311 -133.2612 -12.7039 6.6045 7.1080

JOB |

Energies

Energy Value Units
SCF Done: -1004.34728159 Eh
Zero-point correction 0.450316 Eh
Thermal correction to Energy 0.477830 Eh
Thermal correction to Enthalpy 0.478774 Eh
Thermal correction to Gibbs Free Energy 0.385825 Eh
Sum of electronic and zero-point Energies -1003.896965 Eh
Sum of electronic and thermal Energies -1003.869452 Eh
Sum of electronic and thermal Enthalpies -1003.868508 Eh
Sum of electronic and thermal Free Energies -1003.961456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8020 1.1770 0.6277 4.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1987 -138.1376 -130.2927 12.8451 0.9493 -3.2680

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