GENERAL INFO

Title: 000085444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54263
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: -687.109704169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8710 3.8024 -0.3890 4.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5938 -69.4398 -82.1669 17.5814 1.3352 -0.8162

JOB |

Energies

Energy Value Units
SCF Done: -687.109703693 Eh
Zero-point correction 0.179362 Eh
Thermal correction to Energy 0.193321 Eh
Thermal correction to Enthalpy 0.194265 Eh
Thermal correction to Gibbs Free Energy 0.137379 Eh
Sum of electronic and zero-point Energies -686.930342 Eh
Sum of electronic and thermal Energies -686.916383 Eh
Sum of electronic and thermal Enthalpies -686.915439 Eh
Sum of electronic and thermal Free Energies -686.972325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9828 3.7411 -0.4283 4.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3048 -70.3600 -82.2093 18.0981 1.2323 -0.8566

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