GENERAL INFO

Title: 000254083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8O3
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: -648.814821791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1129 1.3128 1.4896 3.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0427 -85.9870 -86.9594 -1.4701 -1.6701 -4.8966

JOB |

Energies

Energy Value Units
SCF Done: -648.814866084 Eh
Zero-point correction 0.161529 Eh
Thermal correction to Energy 0.172752 Eh
Thermal correction to Enthalpy 0.173697 Eh
Thermal correction to Gibbs Free Energy 0.123504 Eh
Sum of electronic and zero-point Energies -648.653337 Eh
Sum of electronic and thermal Energies -648.642114 Eh
Sum of electronic and thermal Enthalpies -648.641170 Eh
Sum of electronic and thermal Free Energies -648.691362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2696 1.7146 0.0057 3.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2255 -91.2886 -81.5527 -0.2347 0.0090 0.0096

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