GENERAL INFO

Title: 000231863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O4
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: -1079.62869101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1782 0.0369 2.0813 2.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7243 -119.2087 -155.1502 1.4903 -0.3499 -0.8604

JOB |

Energies

Energy Value Units
SCF Done: -1079.62874027 Eh
Zero-point correction 0.459142 Eh
Thermal correction to Energy 0.486810 Eh
Thermal correction to Enthalpy 0.487754 Eh
Thermal correction to Gibbs Free Energy 0.394987 Eh
Sum of electronic and zero-point Energies -1079.169599 Eh
Sum of electronic and thermal Energies -1079.141930 Eh
Sum of electronic and thermal Enthalpies -1079.140986 Eh
Sum of electronic and thermal Free Energies -1079.233753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1857 -0.1377 2.0765 2.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4035 -120.8187 -155.4235 6.0264 1.2580 2.8734

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