GENERAL INFO

Title: 000015881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -609.788487046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2969 -4.2000 0.2478 4.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0693 -65.9964 -71.8202 -0.2980 -0.0024 -0.1756

JOB |

Energies

Energy Value Units
SCF Done: -609.788484598 Eh
Zero-point correction 0.146738 Eh
Thermal correction to Energy 0.157961 Eh
Thermal correction to Enthalpy 0.158905 Eh
Thermal correction to Gibbs Free Energy 0.108148 Eh
Sum of electronic and zero-point Energies -609.641746 Eh
Sum of electronic and thermal Energies -609.630524 Eh
Sum of electronic and thermal Enthalpies -609.629580 Eh
Sum of electronic and thermal Free Energies -609.680336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3008 -4.2070 -0.0035 4.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1221 -66.2626 -71.8199 0.0859 0.0891 0.0408

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