GENERAL INFO

Title: 000010141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -684.715704893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8592 -2.7605 -0.0004 2.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0393 -60.4280 -80.9823 -11.7339 0.0012 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -684.715707493 Eh
Zero-point correction 0.136224 Eh
Thermal correction to Energy 0.147004 Eh
Thermal correction to Enthalpy 0.147948 Eh
Thermal correction to Gibbs Free Energy 0.099872 Eh
Sum of electronic and zero-point Energies -684.579483 Eh
Sum of electronic and thermal Energies -684.568704 Eh
Sum of electronic and thermal Enthalpies -684.567760 Eh
Sum of electronic and thermal Free Energies -684.615836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0557 -2.6915 0.0004 2.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1781 -62.4491 -80.9821 14.1299 0.0009 -0.0012

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