GENERAL INFO

Title: prod16dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C14H11O2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -690.061411744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4547 -3.6189 -1.8592 4.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9477 -29.2142 -78.4542 5.8768 2.2441 2.2083

JOB |

Energies

Energy Value Units
SCF Done: -690.061411744 Eh
Zero-point correction 0.214313 Eh
Thermal correction to Energy 0.227680 Eh
Thermal correction to Enthalpy 0.228624 Eh
Thermal correction to Gibbs Free Energy 0.172596 Eh
Sum of electronic and zero-point Energies -689.847098 Eh
Sum of electronic and thermal Energies -689.833732 Eh
Sum of electronic and thermal Enthalpies -689.832788 Eh
Sum of electronic and thermal Free Energies -689.888816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4547 -3.6189 -1.8592 4.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9477 -29.2142 -78.4542 5.8768 2.2441 2.2083

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