GENERAL INFO

Title: 000000979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -647.848044782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7015 -0.6122 -1.1862 1.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4996 -82.7236 -68.7002 2.5572 -7.2539 -1.0333

JOB |

Energies

Energy Value Units
SCF Done: -647.848050717 Eh
Zero-point correction 0.151511 Eh
Thermal correction to Energy 0.163681 Eh
Thermal correction to Enthalpy 0.164625 Eh
Thermal correction to Gibbs Free Energy 0.110431 Eh
Sum of electronic and zero-point Energies -647.696540 Eh
Sum of electronic and thermal Energies -647.684370 Eh
Sum of electronic and thermal Enthalpies -647.683425 Eh
Sum of electronic and thermal Free Energies -647.737620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7111 -0.3308 1.2882 1.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8955 -75.0727 -76.1602 -7.1091 3.6151 -7.0917

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