GENERAL INFO

Title: 000089719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 3
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: -573.907240303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3031 -1.1693 -0.4647 1.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5893 -60.4153 -74.7527 1.7572 -2.0654 -6.6193

JOB |

Energies

Energy Value Units
SCF Done: -573.907249284 Eh
Zero-point correction 0.170743 Eh
Thermal correction to Energy 0.182558 Eh
Thermal correction to Enthalpy 0.183502 Eh
Thermal correction to Gibbs Free Energy 0.131482 Eh
Sum of electronic and zero-point Energies -573.736506 Eh
Sum of electronic and thermal Energies -573.724691 Eh
Sum of electronic and thermal Enthalpies -573.723747 Eh
Sum of electronic and thermal Free Energies -573.775768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2399 1.0491 -0.7189 1.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7903 -57.9293 -76.9180 2.4789 1.3180 2.8194

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