GENERAL INFO

Title: 000169166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102931
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: -1079.55955122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6357 1.6459 -1.9257 5.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9017 -145.8485 -142.1897 10.5995 -0.0508 -2.2280

JOB |

Energies

Energy Value Units
SCF Done: -1079.55954482 Eh
Zero-point correction 0.463740 Eh
Thermal correction to Energy 0.486832 Eh
Thermal correction to Enthalpy 0.487776 Eh
Thermal correction to Gibbs Free Energy 0.415054 Eh
Sum of electronic and zero-point Energies -1079.095805 Eh
Sum of electronic and thermal Energies -1079.072713 Eh
Sum of electronic and thermal Enthalpies -1079.071769 Eh
Sum of electronic and thermal Free Energies -1079.144491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6560 -1.6831 1.8425 5.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1209 -145.9829 -142.2251 -10.6749 -0.5353 -2.3528

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