GENERAL INFO

Title: 000110729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88883
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: -611.941064183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2358 -2.9862 -2.3828 4.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0559 -80.1915 -73.1112 1.1116 -5.2535 -2.3801

JOB |

Energies

Energy Value Units
SCF Done: -611.941054722 Eh
Zero-point correction 0.175324 Eh
Thermal correction to Energy 0.188210 Eh
Thermal correction to Enthalpy 0.189154 Eh
Thermal correction to Gibbs Free Energy 0.133222 Eh
Sum of electronic and zero-point Energies -611.765730 Eh
Sum of electronic and thermal Energies -611.752845 Eh
Sum of electronic and thermal Enthalpies -611.751901 Eh
Sum of electronic and thermal Free Energies -611.807833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7019 -3.3646 -1.3808 4.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8090 -81.0421 -72.9499 1.8747 -4.6544 -0.5872

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