GENERAL INFO

Title: 000090964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -997.481765761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7577 3.0733 3.6297 4.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1668 -132.1400 -119.8849 0.6230 -16.6291 -9.9929

JOB |

Energies

Energy Value Units
SCF Done: -997.481699867 Eh
Zero-point correction 0.336815 Eh
Thermal correction to Energy 0.358896 Eh
Thermal correction to Enthalpy 0.359840 Eh
Thermal correction to Gibbs Free Energy 0.281850 Eh
Sum of electronic and zero-point Energies -997.144885 Eh
Sum of electronic and thermal Energies -997.122804 Eh
Sum of electronic and thermal Enthalpies -997.121860 Eh
Sum of electronic and thermal Free Energies -997.199850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5571 -3.0621 -3.6748 4.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1197 -131.7319 -122.6419 2.6499 17.0669 -8.1944

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