GENERAL INFO

Title: 000287812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184618
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: -765.347806444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8671 -2.0817 2.4197 3.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6666 -96.2627 -100.9411 -6.0556 9.3246 7.1604

JOB |

Energies

Energy Value Units
SCF Done: -765.347841858 Eh
Zero-point correction 0.222503 Eh
Thermal correction to Energy 0.237328 Eh
Thermal correction to Enthalpy 0.238272 Eh
Thermal correction to Gibbs Free Energy 0.178803 Eh
Sum of electronic and zero-point Energies -765.125339 Eh
Sum of electronic and thermal Energies -765.110514 Eh
Sum of electronic and thermal Enthalpies -765.109570 Eh
Sum of electronic and thermal Free Energies -765.169038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8462 -0.6392 3.1332 3.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3010 -91.5063 -105.5267 -0.6462 10.4199 2.3339

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