GENERAL INFO

Title: 000081724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52870
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: -1079.63180814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0146 2.0985 2.7244 3.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4591 -138.7373 -152.9646 3.2132 -2.5211 -11.2018

JOB |

Energies

Energy Value Units
SCF Done: -1079.63169721 Eh
Zero-point correction 0.460095 Eh
Thermal correction to Energy 0.487252 Eh
Thermal correction to Enthalpy 0.488196 Eh
Thermal correction to Gibbs Free Energy 0.399817 Eh
Sum of electronic and zero-point Energies -1079.171602 Eh
Sum of electronic and thermal Energies -1079.144445 Eh
Sum of electronic and thermal Enthalpies -1079.143501 Eh
Sum of electronic and thermal Free Energies -1079.231881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0809 -1.5233 -2.4913 3.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4777 -130.0274 -152.1202 5.2700 12.2306 -0.4787

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