GENERAL INFO

Title: 000221882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130413
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: -573.872982277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8179 0.9990 1.2663 1.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5197 -71.1863 -70.0424 -6.9373 -6.5446 -2.2331

JOB |

Energies

Energy Value Units
SCF Done: -573.872961162 Eh
Zero-point correction 0.171662 Eh
Thermal correction to Energy 0.181807 Eh
Thermal correction to Enthalpy 0.182752 Eh
Thermal correction to Gibbs Free Energy 0.135519 Eh
Sum of electronic and zero-point Energies -573.701299 Eh
Sum of electronic and thermal Energies -573.691154 Eh
Sum of electronic and thermal Enthalpies -573.690210 Eh
Sum of electronic and thermal Free Energies -573.737442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6806 1.5918 0.5227 1.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0192 -73.7657 -68.6135 -8.6023 -1.2069 -1.0566

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