GENERAL INFO

Title: 000009473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109416
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: -687.089858263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3552 1.4169 1.1478 1.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1765 -82.1768 -78.2543 -7.1321 -1.1477 -5.0703

JOB |

Energies

Energy Value Units
SCF Done: -687.089887847 Eh
Zero-point correction 0.181326 Eh
Thermal correction to Energy 0.194313 Eh
Thermal correction to Enthalpy 0.195257 Eh
Thermal correction to Gibbs Free Energy 0.139496 Eh
Sum of electronic and zero-point Energies -686.908562 Eh
Sum of electronic and thermal Energies -686.895575 Eh
Sum of electronic and thermal Enthalpies -686.894631 Eh
Sum of electronic and thermal Free Energies -686.950392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3861 1.1550 1.4030 1.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5876 -79.4175 -80.4035 -6.9489 -2.5814 -5.2826

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