GENERAL INFO

Title: 000261630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169023
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: -573.921760330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5826 1.1126 -0.8804 2.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0991 -66.4246 -76.0225 7.2081 -3.8261 3.2523

JOB |

Energies

Energy Value Units
SCF Done: -573.921767994 Eh
Zero-point correction 0.169681 Eh
Thermal correction to Energy 0.181822 Eh
Thermal correction to Enthalpy 0.182766 Eh
Thermal correction to Gibbs Free Energy 0.131638 Eh
Sum of electronic and zero-point Energies -573.752087 Eh
Sum of electronic and thermal Energies -573.739946 Eh
Sum of electronic and thermal Enthalpies -573.739002 Eh
Sum of electronic and thermal Free Energies -573.790130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4159 1.4270 0.8987 2.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4725 -68.0807 -75.8467 -5.7232 -2.2791 -4.3176

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