GENERAL INFO

Title: 000029217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62890
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: -998.759992577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 3.2200 0.0397 3.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4163 -119.2433 -130.7686 0.0018 -2.5854 0.2480

JOB |

Energies

Energy Value Units
SCF Done: -998.759923721 Eh
Zero-point correction 0.364093 Eh
Thermal correction to Energy 0.384849 Eh
Thermal correction to Enthalpy 0.385793 Eh
Thermal correction to Gibbs Free Energy 0.308886 Eh
Sum of electronic and zero-point Energies -998.395830 Eh
Sum of electronic and thermal Energies -998.375075 Eh
Sum of electronic and thermal Enthalpies -998.374131 Eh
Sum of electronic and thermal Free Energies -998.451038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -3.2202 0.0037 3.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7811 -120.0600 -130.4090 0.0288 2.5137 0.0424

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