GENERAL INFO

Title: 000030697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20658
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: -649.998736153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4206 -0.4519 -0.0005 3.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3707 -74.7960 -83.5076 17.9003 0.0110 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -649.998732137 Eh
Zero-point correction 0.182231 Eh
Thermal correction to Energy 0.194884 Eh
Thermal correction to Enthalpy 0.195828 Eh
Thermal correction to Gibbs Free Energy 0.142802 Eh
Sum of electronic and zero-point Energies -649.816501 Eh
Sum of electronic and thermal Energies -649.803848 Eh
Sum of electronic and thermal Enthalpies -649.802904 Eh
Sum of electronic and thermal Free Energies -649.855930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4004 0.5858 -0.0008 3.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9345 -76.1813 -83.5075 18.0877 -0.0095 0.0096

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