GENERAL INFO

Title: 000020202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15020
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: -611.984449529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1048 3.8929 0.0065 3.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5916 -75.0001 -76.8642 -0.8689 0.0042 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -611.984449288 Eh
Zero-point correction 0.176722 Eh
Thermal correction to Energy 0.189080 Eh
Thermal correction to Enthalpy 0.190024 Eh
Thermal correction to Gibbs Free Energy 0.137004 Eh
Sum of electronic and zero-point Energies -611.807727 Eh
Sum of electronic and thermal Energies -611.795369 Eh
Sum of electronic and thermal Enthalpies -611.794425 Eh
Sum of electronic and thermal Free Energies -611.847445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0997 -3.8931 0.0006 3.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5790 -75.3644 -76.8642 0.6732 -0.0055 0.0041

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