GENERAL INFO

Title: 000003136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2120
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: -763.178969755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9532 0.0034 -0.0026 0.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2024 -92.9001 -91.1298 0.0086 -0.0203 3.4453

JOB |

Energies

Energy Value Units
SCF Done: -763.178962287 Eh
Zero-point correction 0.192247 Eh
Thermal correction to Energy 0.206812 Eh
Thermal correction to Enthalpy 0.207756 Eh
Thermal correction to Gibbs Free Energy 0.149882 Eh
Sum of electronic and zero-point Energies -762.986715 Eh
Sum of electronic and thermal Energies -762.972151 Eh
Sum of electronic and thermal Enthalpies -762.971206 Eh
Sum of electronic and thermal Free Energies -763.029081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9530 -0.0021 0.0041 0.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8785 -90.9497 -93.0803 -0.0057 0.0111 3.3930

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