GENERAL INFO

Title: 000191655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 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: -1008.01073050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6050 -0.5236 0.5187 1.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6468 -137.1216 -140.8555 0.9838 2.5989 0.4515

JOB |

Energies

Energy Value Units
SCF Done: -1008.01071287 Eh
Zero-point correction 0.520118 Eh
Thermal correction to Energy 0.548984 Eh
Thermal correction to Enthalpy 0.549928 Eh
Thermal correction to Gibbs Free Energy 0.455127 Eh
Sum of electronic and zero-point Energies -1007.490595 Eh
Sum of electronic and thermal Energies -1007.461729 Eh
Sum of electronic and thermal Enthalpies -1007.460785 Eh
Sum of electronic and thermal Free Energies -1007.555586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5993 0.3893 0.6410 1.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7042 -137.1261 -140.9788 1.6619 -2.5156 0.3043

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