GENERAL INFO

Title: 000066540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39406
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: -1079.63466020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4176 2.1865 -2.1803 3.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6099 -135.3704 -150.1906 9.9927 -15.4202 1.7252

JOB |

Energies

Energy Value Units
SCF Done: -1079.63466300 Eh
Zero-point correction 0.459675 Eh
Thermal correction to Energy 0.487113 Eh
Thermal correction to Enthalpy 0.488057 Eh
Thermal correction to Gibbs Free Energy 0.398191 Eh
Sum of electronic and zero-point Energies -1079.174988 Eh
Sum of electronic and thermal Energies -1079.147550 Eh
Sum of electronic and thermal Enthalpies -1079.146606 Eh
Sum of electronic and thermal Free Energies -1079.236472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5335 2.1015 -2.1319 3.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8597 -134.2571 -150.1489 10.3692 -15.7850 1.2022

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