GENERAL INFO

Title: 000077553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -648.821073782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7103 6.0788 0.3523 8.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3940 -79.1863 -81.8448 -12.3190 -2.3502 1.0031

JOB |

Energies

Energy Value Units
SCF Done: -648.821099782 Eh
Zero-point correction 0.159932 Eh
Thermal correction to Energy 0.171662 Eh
Thermal correction to Enthalpy 0.172606 Eh
Thermal correction to Gibbs Free Energy 0.121059 Eh
Sum of electronic and zero-point Energies -648.661168 Eh
Sum of electronic and thermal Energies -648.649438 Eh
Sum of electronic and thermal Enthalpies -648.648494 Eh
Sum of electronic and thermal Free Energies -648.700041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5623 -6.2129 0.3807 8.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9287 -79.8573 -82.0344 -12.0712 2.3527 -0.2721

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