GENERAL INFO

Title: 000075531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48998
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: -648.837426925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0418 -1.5617 -1.3040 2.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6603 -64.0117 -89.2289 3.4594 -6.6960 -2.9806

JOB |

Energies

Energy Value Units
SCF Done: -648.837412056 Eh
Zero-point correction 0.160916 Eh
Thermal correction to Energy 0.171665 Eh
Thermal correction to Enthalpy 0.172609 Eh
Thermal correction to Gibbs Free Energy 0.124348 Eh
Sum of electronic and zero-point Energies -648.676496 Eh
Sum of electronic and thermal Energies -648.665747 Eh
Sum of electronic and thermal Enthalpies -648.664803 Eh
Sum of electronic and thermal Free Energies -648.713064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0123 1.5445 1.3250 2.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8838 -64.3429 -89.6347 -4.3992 6.4374 -2.1482

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