GENERAL INFO

Title: 000129010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67397
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: -685.873391744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3469 -2.8618 -1.6912 3.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9823 -85.4986 -84.3463 1.3530 4.4473 -1.0995

JOB |

Energies

Energy Value Units
SCF Done: -685.873345762 Eh
Zero-point correction 0.155182 Eh
Thermal correction to Energy 0.166879 Eh
Thermal correction to Enthalpy 0.167823 Eh
Thermal correction to Gibbs Free Energy 0.117031 Eh
Sum of electronic and zero-point Energies -685.718164 Eh
Sum of electronic and thermal Energies -685.706467 Eh
Sum of electronic and thermal Enthalpies -685.705523 Eh
Sum of electronic and thermal Free Energies -685.756315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0100 3.3423 -0.0052 3.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3310 -86.4414 -83.9397 -0.2473 -1.6299 0.1130

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