GENERAL INFO

Title: 000031554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -687.090896246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9640 3.5326 -0.7665 4.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6410 -85.5352 -83.6098 -5.1088 9.7652 -3.8687

JOB |

Energies

Energy Value Units
SCF Done: -687.090932225 Eh
Zero-point correction 0.183414 Eh
Thermal correction to Energy 0.195326 Eh
Thermal correction to Enthalpy 0.196271 Eh
Thermal correction to Gibbs Free Energy 0.144892 Eh
Sum of electronic and zero-point Energies -686.907518 Eh
Sum of electronic and thermal Energies -686.895606 Eh
Sum of electronic and thermal Enthalpies -686.894662 Eh
Sum of electronic and thermal Free Energies -686.946040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8872 -3.6417 -0.3159 4.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6064 -85.0039 -84.5396 -5.4516 -8.9322 4.0575

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