GENERAL INFO

Title: 000282883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O3
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: -765.374262184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9948 -0.3970 0.0643 2.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5482 -85.9518 -103.5124 3.4740 -0.5927 -3.3184

JOB |

Energies

Energy Value Units
SCF Done: -765.374283297 Eh
Zero-point correction 0.222887 Eh
Thermal correction to Energy 0.237637 Eh
Thermal correction to Enthalpy 0.238581 Eh
Thermal correction to Gibbs Free Energy 0.179218 Eh
Sum of electronic and zero-point Energies -765.151397 Eh
Sum of electronic and thermal Energies -765.136646 Eh
Sum of electronic and thermal Enthalpies -765.135702 Eh
Sum of electronic and thermal Free Energies -765.195065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0039 0.3562 0.0258 2.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1404 -85.4234 -104.1214 3.7364 0.0686 -0.0040

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