GENERAL INFO

Title: 000010496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7556
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: -685.867901886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.4213 0.0012 2.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8188 -75.3009 -75.6560 0.0068 17.3710 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -685.867902747 Eh
Zero-point correction 0.158198 Eh
Thermal correction to Energy 0.169612 Eh
Thermal correction to Enthalpy 0.170556 Eh
Thermal correction to Gibbs Free Energy 0.119919 Eh
Sum of electronic and zero-point Energies -685.709705 Eh
Sum of electronic and thermal Energies -685.698291 Eh
Sum of electronic and thermal Enthalpies -685.697347 Eh
Sum of electronic and thermal Free Energies -685.747983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4213 0.0000 2.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2293 -75.4399 -75.2456 -0.0003 -17.0059 0.0000

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