GENERAL INFO

Title: 000245545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152402
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: -1079.48073428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0005 3.5992 3.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1956 -133.9382 -154.9406 -25.3335 0.0090 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -1079.48070233 Eh
Zero-point correction 0.456637 Eh
Thermal correction to Energy 0.483384 Eh
Thermal correction to Enthalpy 0.484329 Eh
Thermal correction to Gibbs Free Energy 0.399229 Eh
Sum of electronic and zero-point Energies -1079.024065 Eh
Sum of electronic and thermal Energies -1078.997318 Eh
Sum of electronic and thermal Enthalpies -1078.996374 Eh
Sum of electronic and thermal Free Energies -1079.081473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0005 3.5991 3.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8242 -133.3101 -154.4121 -25.2973 -0.0027 -0.0048

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