GENERAL INFO

Title: 000075237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -726.128604886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0403 2.6670 -0.7215 2.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8477 -88.8141 -89.5182 2.7809 1.7634 -3.4689

JOB |

Energies

Energy Value Units
SCF Done: -726.128577836 Eh
Zero-point correction 0.194848 Eh
Thermal correction to Energy 0.208140 Eh
Thermal correction to Enthalpy 0.209085 Eh
Thermal correction to Gibbs Free Energy 0.152448 Eh
Sum of electronic and zero-point Energies -725.933730 Eh
Sum of electronic and thermal Energies -725.920437 Eh
Sum of electronic and thermal Enthalpies -725.919493 Eh
Sum of electronic and thermal Free Energies -725.976130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1724 2.7518 0.1846 2.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5606 -87.5868 -90.8267 -1.6152 2.1290 3.0103

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