GENERAL INFO

Title: 000004955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4050
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: -1079.58605700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3394 -1.1427 -0.6076 6.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4274 -159.7407 -134.2550 1.0423 -0.4599 -5.8627

JOB |

Energies

Energy Value Units
SCF Done: -1079.58604987 Eh
Zero-point correction 0.457041 Eh
Thermal correction to Energy 0.485001 Eh
Thermal correction to Enthalpy 0.485946 Eh
Thermal correction to Gibbs Free Energy 0.393711 Eh
Sum of electronic and zero-point Energies -1079.129008 Eh
Sum of electronic and thermal Energies -1079.101048 Eh
Sum of electronic and thermal Enthalpies -1079.100104 Eh
Sum of electronic and thermal Free Energies -1079.192339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7766 -2.8321 -0.6851 6.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4811 -159.8648 -133.9786 -0.7202 0.3158 -5.2349

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