GENERAL INFO

Title: 000193390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -575.110282172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0026 0.0014 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7917 -64.8270 -74.3658 0.0010 -0.0002 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -575.110278799 Eh
Zero-point correction 0.190976 Eh
Thermal correction to Energy 0.204320 Eh
Thermal correction to Enthalpy 0.205264 Eh
Thermal correction to Gibbs Free Energy 0.152954 Eh
Sum of electronic and zero-point Energies -574.919303 Eh
Sum of electronic and thermal Energies -574.905959 Eh
Sum of electronic and thermal Enthalpies -574.905015 Eh
Sum of electronic and thermal Free Energies -574.957325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 0.0013 0.0014 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8009 -64.8178 -74.3658 0.0142 0.0011 -0.0015

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