GENERAL INFO

Title: 000182886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 4
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: -763.198689206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4282 0.3312 2.9090 5.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9740 -95.6703 -90.8786 1.8058 -3.0759 0.5958

JOB |

Energies

Energy Value Units
SCF Done: -763.198685742 Eh
Zero-point correction 0.192242 Eh
Thermal correction to Energy 0.206202 Eh
Thermal correction to Enthalpy 0.207147 Eh
Thermal correction to Gibbs Free Energy 0.150248 Eh
Sum of electronic and zero-point Energies -763.006443 Eh
Sum of electronic and thermal Energies -762.992483 Eh
Sum of electronic and thermal Enthalpies -762.991539 Eh
Sum of electronic and thermal Free Energies -763.048437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3641 3.0212 -0.0921 5.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3892 -90.5685 -95.8314 2.2896 -1.4069 0.1884

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