GENERAL INFO

Title: 000001772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/688
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: -1080.66100542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0496 -1.3578 -1.6935 2.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1974 -157.2273 -143.4432 2.7160 12.0175 -8.2685

JOB |

Energies

Energy Value Units
SCF Done: -1080.66099120 Eh
Zero-point correction 0.475193 Eh
Thermal correction to Energy 0.504110 Eh
Thermal correction to Enthalpy 0.505054 Eh
Thermal correction to Gibbs Free Energy 0.410226 Eh
Sum of electronic and zero-point Energies -1080.185798 Eh
Sum of electronic and thermal Energies -1080.156881 Eh
Sum of electronic and thermal Enthalpies -1080.155937 Eh
Sum of electronic and thermal Free Energies -1080.250765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0131 -1.1359 1.8879 2.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8709 -155.9260 -145.8999 -2.6823 12.3932 7.9093

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