GENERAL INFO

Title: 000162958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101113
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: -1080.84296138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5300 0.8924 0.8176 1.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4817 -127.5450 -152.1934 -0.2526 7.6264 6.1772

JOB |

Energies

Energy Value Units
SCF Done: -1080.84295533 Eh
Zero-point correction 0.482301 Eh
Thermal correction to Energy 0.509905 Eh
Thermal correction to Enthalpy 0.510849 Eh
Thermal correction to Gibbs Free Energy 0.419331 Eh
Sum of electronic and zero-point Energies -1080.360654 Eh
Sum of electronic and thermal Energies -1080.333050 Eh
Sum of electronic and thermal Enthalpies -1080.332106 Eh
Sum of electronic and thermal Free Energies -1080.423625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5257 -0.9432 0.7667 1.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3492 -126.8874 -152.9195 0.5993 -7.9609 -4.6262

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