GENERAL INFO

Title: 000290799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O3
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: -611.962728875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0708 3.0088 -0.8295 3.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1054 -76.2940 -76.9218 -5.3355 2.2255 4.0878

JOB |

Energies

Energy Value Units
SCF Done: -611.962739648 Eh
Zero-point correction 0.178816 Eh
Thermal correction to Energy 0.189646 Eh
Thermal correction to Enthalpy 0.190590 Eh
Thermal correction to Gibbs Free Energy 0.141946 Eh
Sum of electronic and zero-point Energies -611.783923 Eh
Sum of electronic and thermal Energies -611.773094 Eh
Sum of electronic and thermal Enthalpies -611.772150 Eh
Sum of electronic and thermal Free Energies -611.820794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 -2.9880 -0.8997 3.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1950 -75.8819 -76.8515 -4.9523 -2.5072 -3.6822

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