GENERAL INFO

Title: 000150572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 3
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: -765.399723835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5428 -3.4219 0.0020 4.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4708 -91.4728 -100.4811 19.9186 -0.0072 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -765.399734214 Eh
Zero-point correction 0.221271 Eh
Thermal correction to Energy 0.235143 Eh
Thermal correction to Enthalpy 0.236087 Eh
Thermal correction to Gibbs Free Energy 0.180940 Eh
Sum of electronic and zero-point Energies -765.178463 Eh
Sum of electronic and thermal Energies -765.164591 Eh
Sum of electronic and thermal Enthalpies -765.163647 Eh
Sum of electronic and thermal Free Energies -765.218795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5854 3.3772 -0.0020 4.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4785 -90.7363 -100.4814 -19.9384 0.0074 0.0059

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