GENERAL INFO

Title: 000265029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O3
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: -803.456914885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0659 -2.3463 -1.3494 3.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1286 -97.9057 -109.3964 -4.0364 -1.6057 -4.5229

JOB |

Energies

Energy Value Units
SCF Done: -803.456915565 Eh
Zero-point correction 0.229953 Eh
Thermal correction to Energy 0.244784 Eh
Thermal correction to Enthalpy 0.245728 Eh
Thermal correction to Gibbs Free Energy 0.187853 Eh
Sum of electronic and zero-point Energies -803.226962 Eh
Sum of electronic and thermal Energies -803.212132 Eh
Sum of electronic and thermal Enthalpies -803.211188 Eh
Sum of electronic and thermal Free Energies -803.269062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9768 2.4052 -1.3787 3.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3652 -97.7031 -109.2617 -3.4896 0.8533 4.4408

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