GENERAL INFO

Title: 000114675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94041
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: -1080.80551648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8293 0.6799 -1.9764 5.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7133 -162.5265 -151.2210 14.7406 -8.0266 6.0200

JOB |

Energies

Energy Value Units
SCF Done: -1080.80547858 Eh
Zero-point correction 0.480393 Eh
Thermal correction to Energy 0.509197 Eh
Thermal correction to Enthalpy 0.510141 Eh
Thermal correction to Gibbs Free Energy 0.413408 Eh
Sum of electronic and zero-point Energies -1080.325086 Eh
Sum of electronic and thermal Energies -1080.296281 Eh
Sum of electronic and thermal Enthalpies -1080.295337 Eh
Sum of electronic and thermal Free Energies -1080.392071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8173 -0.6090 2.0283 5.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7272 -162.2138 -151.3256 -15.7649 7.9877 6.1839

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