GENERAL INFO

Title: 000101210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -685.908646224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0101 2.9600 -0.0035 4.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5321 -69.8612 -85.6619 -8.3076 0.1092 0.1314

JOB |

Energies

Energy Value Units
SCF Done: -685.908657912 Eh
Zero-point correction 0.158347 Eh
Thermal correction to Energy 0.169486 Eh
Thermal correction to Enthalpy 0.170430 Eh
Thermal correction to Gibbs Free Energy 0.122067 Eh
Sum of electronic and zero-point Energies -685.750311 Eh
Sum of electronic and thermal Energies -685.739172 Eh
Sum of electronic and thermal Enthalpies -685.738228 Eh
Sum of electronic and thermal Free Energies -685.786591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9347 -3.0348 0.0018 4.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6065 -70.3479 -85.6617 -8.1605 0.0018 -0.0070

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