GENERAL INFO

Title: 000096293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -650.026293887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7595 3.6147 3.6514 6.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6055 -84.5833 -76.7052 4.4454 6.8739 -6.6534

JOB |

Energies

Energy Value Units
SCF Done: -650.026275395 Eh
Zero-point correction 0.183861 Eh
Thermal correction to Energy 0.195720 Eh
Thermal correction to Enthalpy 0.196664 Eh
Thermal correction to Gibbs Free Energy 0.143988 Eh
Sum of electronic and zero-point Energies -649.842414 Eh
Sum of electronic and thermal Energies -649.830556 Eh
Sum of electronic and thermal Enthalpies -649.829612 Eh
Sum of electronic and thermal Free Energies -649.882287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6975 -5.1152 0.8341 6.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7508 -85.6705 -75.6883 -7.5730 0.1351 6.4614

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