GENERAL INFO

Title: 000148916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -996.381935675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8522 -1.3408 1.3987 2.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0351 -115.6422 -123.4082 2.4828 -0.6194 4.5246

JOB |

Energies

Energy Value Units
SCF Done: -996.382008729 Eh
Zero-point correction 0.317541 Eh
Thermal correction to Energy 0.337873 Eh
Thermal correction to Enthalpy 0.338817 Eh
Thermal correction to Gibbs Free Energy 0.266263 Eh
Sum of electronic and zero-point Energies -996.064468 Eh
Sum of electronic and thermal Energies -996.044136 Eh
Sum of electronic and thermal Enthalpies -996.043192 Eh
Sum of electronic and thermal Free Energies -996.115746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5890 -1.7854 -1.2145 2.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6045 -117.9921 -123.1315 -5.6474 1.1887 -4.6530

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