GENERAL INFO

Title: 000076143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47485
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: -611.947320127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1108 -2.4219 -0.0743 5.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2372 -74.6338 -76.1114 -4.2459 -0.1499 -0.6874

JOB |

Energies

Energy Value Units
SCF Done: -611.947315236 Eh
Zero-point correction 0.178313 Eh
Thermal correction to Energy 0.189594 Eh
Thermal correction to Enthalpy 0.190538 Eh
Thermal correction to Gibbs Free Energy 0.140909 Eh
Sum of electronic and zero-point Energies -611.769002 Eh
Sum of electronic and thermal Energies -611.757721 Eh
Sum of electronic and thermal Enthalpies -611.756777 Eh
Sum of electronic and thermal Free Energies -611.806406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0931 -2.4591 0.0706 5.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4882 -74.9375 -76.1142 4.5647 -0.1780 0.6893

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