GENERAL INFO

Title: 000027325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -611.977231741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4710 -1.6682 -2.2040 5.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1900 -71.4971 -79.7187 1.0551 8.0880 -0.5939

JOB |

Energies

Energy Value Units
SCF Done: -611.977219546 Eh
Zero-point correction 0.174825 Eh
Thermal correction to Energy 0.186150 Eh
Thermal correction to Enthalpy 0.187094 Eh
Thermal correction to Gibbs Free Energy 0.137443 Eh
Sum of electronic and zero-point Energies -611.802395 Eh
Sum of electronic and thermal Energies -611.791069 Eh
Sum of electronic and thermal Enthalpies -611.790125 Eh
Sum of electronic and thermal Free Energies -611.839777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4079 1.6788 2.3198 5.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4557 -71.5597 -80.5968 -1.6443 -7.6174 -1.0637

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