GENERAL INFO

Title: 000004953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 4
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: -1079.56450185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6855 2.4087 -1.9119 3.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6201 -163.1641 -149.2896 -7.4178 18.4277 13.5148

JOB |

Energies

Energy Value Units
SCF Done: -1079.56445781 Eh
Zero-point correction 0.456823 Eh
Thermal correction to Energy 0.484571 Eh
Thermal correction to Enthalpy 0.485516 Eh
Thermal correction to Gibbs Free Energy 0.391841 Eh
Sum of electronic and zero-point Energies -1079.107635 Eh
Sum of electronic and thermal Energies -1079.079886 Eh
Sum of electronic and thermal Enthalpies -1079.078942 Eh
Sum of electronic and thermal Free Energies -1079.172617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8384 2.1848 2.1099 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9209 -160.2926 -151.3794 7.0656 20.0951 -13.4845

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