GENERAL INFO

Title: 000096383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64347
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: -573.850304605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0467 -2.2332 0.1086 3.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7698 -64.9458 -72.4947 -22.7910 0.9663 -0.5106

JOB |

Energies

Energy Value Units
SCF Done: -573.850280742 Eh
Zero-point correction 0.169535 Eh
Thermal correction to Energy 0.181270 Eh
Thermal correction to Enthalpy 0.182215 Eh
Thermal correction to Gibbs Free Energy 0.130753 Eh
Sum of electronic and zero-point Energies -573.680746 Eh
Sum of electronic and thermal Energies -573.669010 Eh
Sum of electronic and thermal Enthalpies -573.668066 Eh
Sum of electronic and thermal Free Energies -573.719527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9908 2.2857 -0.0007 3.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6245 -65.9421 -72.5264 -22.8252 -0.0064 -0.0028

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