GENERAL INFO

Title: 000254082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O5
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: -837.138250598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9678 -0.6667 1.2122 6.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0556 -98.4903 -102.7923 -9.6409 14.1128 4.3293

JOB |

Energies

Energy Value Units
SCF Done: -837.138275468 Eh
Zero-point correction 0.175460 Eh
Thermal correction to Energy 0.189157 Eh
Thermal correction to Enthalpy 0.190101 Eh
Thermal correction to Gibbs Free Energy 0.133651 Eh
Sum of electronic and zero-point Energies -836.962816 Eh
Sum of electronic and thermal Energies -836.949119 Eh
Sum of electronic and thermal Enthalpies -836.948174 Eh
Sum of electronic and thermal Free Energies -837.004624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8473 1.8272 0.0168 6.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8459 -107.9479 -95.8246 15.7580 -0.0488 -0.0059

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