GENERAL INFO

Title: 000245310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148767
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: -1079.61898385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2545 3.3025 -2.9901 4.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5899 -144.5884 -145.7115 12.4937 3.3357 -2.4008

JOB |

Energies

Energy Value Units
SCF Done: -1079.61896818 Eh
Zero-point correction 0.462897 Eh
Thermal correction to Energy 0.487068 Eh
Thermal correction to Enthalpy 0.488013 Eh
Thermal correction to Gibbs Free Energy 0.412078 Eh
Sum of electronic and zero-point Energies -1079.156071 Eh
Sum of electronic and thermal Energies -1079.131900 Eh
Sum of electronic and thermal Enthalpies -1079.130956 Eh
Sum of electronic and thermal Free Energies -1079.206890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2995 -3.8388 -2.2564 4.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3184 -144.1979 -146.6906 11.7557 -5.7482 1.9024

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