GENERAL INFO

Title: 000013970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9635
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: -1004.45399752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9396 1.2434 -0.0125 5.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1619 -127.4487 -141.4623 -1.5545 -17.2228 4.5933

JOB |

Energies

Energy Value Units
SCF Done: -1004.45399596 Eh
Zero-point correction 0.460547 Eh
Thermal correction to Energy 0.482786 Eh
Thermal correction to Enthalpy 0.483730 Eh
Thermal correction to Gibbs Free Energy 0.412053 Eh
Sum of electronic and zero-point Energies -1003.993449 Eh
Sum of electronic and thermal Energies -1003.971210 Eh
Sum of electronic and thermal Enthalpies -1003.970266 Eh
Sum of electronic and thermal Free Energies -1004.041943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9301 -1.2780 -0.0586 5.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8837 -127.4221 -141.7914 -1.0392 17.4834 -4.5180

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