GENERAL INFO

Title: 000129541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67147
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: -1080.72369595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2251 -0.8750 -0.6623 1.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7599 -144.2389 -141.3935 -3.5431 4.5118 9.7933

JOB |

Energies

Energy Value Units
SCF Done: -1080.72361598 Eh
Zero-point correction 0.477121 Eh
Thermal correction to Energy 0.506478 Eh
Thermal correction to Enthalpy 0.507423 Eh
Thermal correction to Gibbs Free Energy 0.412348 Eh
Sum of electronic and zero-point Energies -1080.246495 Eh
Sum of electronic and thermal Energies -1080.217138 Eh
Sum of electronic and thermal Enthalpies -1080.216193 Eh
Sum of electronic and thermal Free Energies -1080.311268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3062 -0.8394 -0.6764 1.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0635 -144.3296 -141.2338 -3.9889 4.9223 9.4017

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