GENERAL INFO

Title: 000011961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 3
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: -611.977431590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8897 -4.0366 -0.4560 4.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0504 -75.8513 -78.3269 8.4499 4.1666 -2.1994

JOB |

Energies

Energy Value Units
SCF Done: -611.977419257 Eh
Zero-point correction 0.175877 Eh
Thermal correction to Energy 0.188477 Eh
Thermal correction to Enthalpy 0.189421 Eh
Thermal correction to Gibbs Free Energy 0.134415 Eh
Sum of electronic and zero-point Energies -611.801542 Eh
Sum of electronic and thermal Energies -611.788943 Eh
Sum of electronic and thermal Enthalpies -611.787998 Eh
Sum of electronic and thermal Free Energies -611.843004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7360 -3.9442 -1.2253 4.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9421 -75.9442 -79.3292 6.3660 5.4692 -2.2022

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