GENERAL INFO

Title: 000074969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -649.029139141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0015 3.5822 -0.0012 3.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4539 -79.4037 -77.9552 4.0259 -0.4284 0.2708

JOB |

Energies

Energy Value Units
SCF Done: -649.029136815 Eh
Zero-point correction 0.174786 Eh
Thermal correction to Energy 0.187427 Eh
Thermal correction to Enthalpy 0.188371 Eh
Thermal correction to Gibbs Free Energy 0.134244 Eh
Sum of electronic and zero-point Energies -648.854351 Eh
Sum of electronic and thermal Energies -648.841710 Eh
Sum of electronic and thermal Enthalpies -648.840765 Eh
Sum of electronic and thermal Free Energies -648.894893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9722 3.5903 0.0008 3.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3137 -79.3858 -77.9587 -3.6194 -0.0023 0.0026

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