GENERAL INFO

Title: 000277786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177468
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: -765.402219758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3016 2.1457 0.8636 3.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8949 -90.2331 -110.3379 -7.3671 4.9856 -3.5551

JOB |

Energies

Energy Value Units
SCF Done: -765.402175660 Eh
Zero-point correction 0.223376 Eh
Thermal correction to Energy 0.238071 Eh
Thermal correction to Enthalpy 0.239015 Eh
Thermal correction to Gibbs Free Energy 0.178885 Eh
Sum of electronic and zero-point Energies -765.178800 Eh
Sum of electronic and thermal Energies -765.164105 Eh
Sum of electronic and thermal Enthalpies -765.163161 Eh
Sum of electronic and thermal Free Energies -765.223291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1937 2.3387 0.6046 3.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1160 -91.6564 -109.6967 -5.9708 5.5086 -5.1094

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