GENERAL INFO

Title: 000193731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -689.253445365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5614 1.0855 -0.9526 2.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9360 -87.8439 -87.0168 -13.1217 7.2344 3.1613

JOB |

Energies

Energy Value Units
SCF Done: -689.253464968 Eh
Zero-point correction 0.210827 Eh
Thermal correction to Energy 0.224818 Eh
Thermal correction to Enthalpy 0.225762 Eh
Thermal correction to Gibbs Free Energy 0.166565 Eh
Sum of electronic and zero-point Energies -689.042638 Eh
Sum of electronic and thermal Energies -689.028647 Eh
Sum of electronic and thermal Enthalpies -689.027703 Eh
Sum of electronic and thermal Free Energies -689.086900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6097 -1.3088 -0.4694 2.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9170 -89.6626 -84.8224 -15.2013 -3.3652 -1.3142

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