GENERAL INFO

Title: 000228922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H38O2
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: -934.060830393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1645 -1.0551 -1.3127 2.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0153 -138.2197 -143.0764 0.4136 -5.5503 0.7980

JOB |

Energies

Energy Value Units
SCF Done: -934.060789936 Eh
Zero-point correction 0.540362 Eh
Thermal correction to Energy 0.567905 Eh
Thermal correction to Enthalpy 0.568849 Eh
Thermal correction to Gibbs Free Energy 0.478120 Eh
Sum of electronic and zero-point Energies -933.520428 Eh
Sum of electronic and thermal Energies -933.492885 Eh
Sum of electronic and thermal Enthalpies -933.491940 Eh
Sum of electronic and thermal Free Energies -933.582669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1938 -0.7887 1.4449 2.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5340 -138.5629 -142.5676 -1.4646 -5.6180 -0.8492

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