GENERAL INFO

Title: 000193827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -998.735266678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0855 5.6174 0.5752 5.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5757 -126.8328 -129.7886 -2.8960 -1.1258 -0.8216

JOB |

Energies

Energy Value Units
SCF Done: -998.735268715 Eh
Zero-point correction 0.363899 Eh
Thermal correction to Energy 0.384010 Eh
Thermal correction to Enthalpy 0.384954 Eh
Thermal correction to Gibbs Free Energy 0.316818 Eh
Sum of electronic and zero-point Energies -998.371370 Eh
Sum of electronic and thermal Energies -998.351259 Eh
Sum of electronic and thermal Enthalpies -998.350315 Eh
Sum of electronic and thermal Free Energies -998.418451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1021 5.6170 0.5467 5.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5757 -126.9769 -129.7996 -2.7974 -1.0232 -0.9728

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