GENERAL INFO

Title: 000188277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117926
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: -1080.73939343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1422 1.2115 1.8624 3.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8016 -143.8798 -145.6628 7.5421 1.7324 1.3303

JOB |

Energies

Energy Value Units
SCF Done: -1080.73931384 Eh
Zero-point correction 0.477214 Eh
Thermal correction to Energy 0.505745 Eh
Thermal correction to Enthalpy 0.506689 Eh
Thermal correction to Gibbs Free Energy 0.411827 Eh
Sum of electronic and zero-point Energies -1080.262100 Eh
Sum of electronic and thermal Energies -1080.233569 Eh
Sum of electronic and thermal Enthalpies -1080.232625 Eh
Sum of electronic and thermal Free Energies -1080.327486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9990 1.6209 -1.7026 3.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2381 -144.6513 -145.7588 -10.1558 1.0202 -1.0417

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