GENERAL INFO

Title: 000175636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107090
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: -1079.59707367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7491 0.1871 1.1967 3.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0447 -144.6928 -134.0156 13.8850 1.0754 -2.8670

JOB |

Energies

Energy Value Units
SCF Done: -1079.59702838 Eh
Zero-point correction 0.465252 Eh
Thermal correction to Energy 0.488025 Eh
Thermal correction to Enthalpy 0.488969 Eh
Thermal correction to Gibbs Free Energy 0.417041 Eh
Sum of electronic and zero-point Energies -1079.131777 Eh
Sum of electronic and thermal Energies -1079.109003 Eh
Sum of electronic and thermal Enthalpies -1079.108059 Eh
Sum of electronic and thermal Free Energies -1079.179987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7407 -0.0426 -1.2289 3.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1149 -143.8852 -134.9142 -13.7122 -3.0845 -4.2211

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