GENERAL INFO

Title: 000003248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2056
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: -687.093516395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8574 -1.0598 0.0146 2.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7621 -70.7950 -84.8912 -17.4423 -0.1747 0.3222

JOB |

Energies

Energy Value Units
SCF Done: -687.093516151 Eh
Zero-point correction 0.179283 Eh
Thermal correction to Energy 0.193266 Eh
Thermal correction to Enthalpy 0.194210 Eh
Thermal correction to Gibbs Free Energy 0.137452 Eh
Sum of electronic and zero-point Energies -686.914233 Eh
Sum of electronic and thermal Energies -686.900250 Eh
Sum of electronic and thermal Enthalpies -686.899306 Eh
Sum of electronic and thermal Free Energies -686.956064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8598 -1.0557 -0.0047 2.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4541 -70.7617 -84.8943 17.3731 -0.0324 -0.0509

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