GENERAL INFO

Title: 000244285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O3
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: -573.911524064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7511 1.0014 0.3797 2.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6156 -65.8466 -72.0205 0.7954 0.4672 2.0227

JOB |

Energies

Energy Value Units
SCF Done: -573.911524053 Eh
Zero-point correction 0.170339 Eh
Thermal correction to Energy 0.182125 Eh
Thermal correction to Enthalpy 0.183069 Eh
Thermal correction to Gibbs Free Energy 0.131071 Eh
Sum of electronic and zero-point Energies -573.741185 Eh
Sum of electronic and thermal Energies -573.729399 Eh
Sum of electronic and thermal Enthalpies -573.728455 Eh
Sum of electronic and thermal Free Energies -573.780453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6816 -1.1769 0.0108 2.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1509 -64.9243 -72.6293 0.8633 -0.0087 0.0507

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