GENERAL INFO

Title: 000029245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22530
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: -765.384455646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3530 -0.7364 -0.9537 1.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5197 -88.9937 -94.0204 1.6048 -0.3054 8.6331

JOB |

Energies

Energy Value Units
SCF Done: -765.384476822 Eh
Zero-point correction 0.222800 Eh
Thermal correction to Energy 0.237708 Eh
Thermal correction to Enthalpy 0.238652 Eh
Thermal correction to Gibbs Free Energy 0.179908 Eh
Sum of electronic and zero-point Energies -765.161677 Eh
Sum of electronic and thermal Energies -765.146769 Eh
Sum of electronic and thermal Enthalpies -765.145825 Eh
Sum of electronic and thermal Free Energies -765.204569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1068 1.1584 0.8452 1.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1130 -85.7131 -96.7997 -0.9821 2.0923 7.0640

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