GENERAL INFO

Title: 000183348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113389
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: -725.941725657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8304 -1.5391 -0.6389 1.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8056 -93.0787 -93.0805 0.0493 -5.5135 8.3985

JOB |

Energies

Energy Value Units
SCF Done: -725.941739249 Eh
Zero-point correction 0.188266 Eh
Thermal correction to Energy 0.202984 Eh
Thermal correction to Enthalpy 0.203929 Eh
Thermal correction to Gibbs Free Energy 0.145191 Eh
Sum of electronic and zero-point Energies -725.753473 Eh
Sum of electronic and thermal Energies -725.738755 Eh
Sum of electronic and thermal Enthalpies -725.737811 Eh
Sum of electronic and thermal Free Energies -725.796548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8425 -1.4101 0.8760 1.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7772 -95.5836 -90.6229 -1.3275 -5.6891 -7.7743

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