GENERAL INFO

Title: 000128472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1080.77953602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4453 -4.3585 -1.1548 5.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9172 -150.1413 -145.2440 -0.1517 -7.6454 -6.1575

JOB |

Energies

Energy Value Units
SCF Done: -1080.77953143 Eh
Zero-point correction 0.488402 Eh
Thermal correction to Energy 0.511185 Eh
Thermal correction to Enthalpy 0.512129 Eh
Thermal correction to Gibbs Free Energy 0.439928 Eh
Sum of electronic and zero-point Energies -1080.291129 Eh
Sum of electronic and thermal Energies -1080.268347 Eh
Sum of electronic and thermal Enthalpies -1080.267402 Eh
Sum of electronic and thermal Free Energies -1080.339603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3302 4.4511 1.1397 5.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2434 -150.3877 -144.7804 -0.2660 7.4707 -5.7781

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