GENERAL INFO

Title: 000107582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84914
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: -611.918258811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0185 0.6053 2.2829 4.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1337 -80.1980 -78.9463 -6.0543 -2.1330 5.1008

JOB |

Energies

Energy Value Units
SCF Done: -611.918256278 Eh
Zero-point correction 0.173408 Eh
Thermal correction to Energy 0.186609 Eh
Thermal correction to Enthalpy 0.187553 Eh
Thermal correction to Gibbs Free Energy 0.132377 Eh
Sum of electronic and zero-point Energies -611.744848 Eh
Sum of electronic and thermal Energies -611.731647 Eh
Sum of electronic and thermal Enthalpies -611.730703 Eh
Sum of electronic and thermal Free Energies -611.785880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0743 0.8730 2.0895 4.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8694 -80.6179 -79.4363 -5.1382 -3.1553 5.0204

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