GENERAL INFO

Title: 000155058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96533
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: -573.905921587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5258 1.4729 0.9766 2.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2141 -69.5161 -68.4762 -3.0680 0.9798 -0.0852

JOB |

Energies

Energy Value Units
SCF Done: -573.905917220 Eh
Zero-point correction 0.171349 Eh
Thermal correction to Energy 0.183218 Eh
Thermal correction to Enthalpy 0.184162 Eh
Thermal correction to Gibbs Free Energy 0.132356 Eh
Sum of electronic and zero-point Energies -573.734568 Eh
Sum of electronic and thermal Energies -573.722700 Eh
Sum of electronic and thermal Enthalpies -573.721755 Eh
Sum of electronic and thermal Free Energies -573.773561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5490 1.5880 0.7279 2.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2895 -69.4624 -68.5118 -2.8847 1.5260 -0.0112

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