GENERAL INFO

Title: 000161262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -609.246522261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0274 -2.0541 3.0743 12.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3163 -74.8639 -79.3904 1.5541 11.7324 0.6452

JOB |

Energies

Energy Value Units
SCF Done: -609.246509424 Eh
Zero-point correction 0.132973 Eh
Thermal correction to Energy 0.144346 Eh
Thermal correction to Enthalpy 0.145290 Eh
Thermal correction to Gibbs Free Energy 0.094964 Eh
Sum of electronic and zero-point Energies -609.113537 Eh
Sum of electronic and thermal Energies -609.102164 Eh
Sum of electronic and thermal Enthalpies -609.101220 Eh
Sum of electronic and thermal Free Energies -609.151545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8651 2.0691 3.2224 12.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3745 -74.6802 -78.9175 2.4761 -10.4360 -0.3353

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