GENERAL INFO

Title: 000271118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172294
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: -573.872829133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9275 -0.6703 1.2686 1.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0195 -64.0225 -75.6089 -8.5890 1.4035 -2.8727

JOB |

Energies

Energy Value Units
SCF Done: -573.872826811 Eh
Zero-point correction 0.172867 Eh
Thermal correction to Energy 0.183315 Eh
Thermal correction to Enthalpy 0.184259 Eh
Thermal correction to Gibbs Free Energy 0.135717 Eh
Sum of electronic and zero-point Energies -573.699960 Eh
Sum of electronic and thermal Energies -573.689512 Eh
Sum of electronic and thermal Enthalpies -573.688568 Eh
Sum of electronic and thermal Free Energies -573.737110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9373 -0.6471 1.2735 1.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6471 -64.3234 -75.3402 -8.2424 1.8149 -3.3565

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