GENERAL INFO

Title: 000195248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118669
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: -689.105619159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4150 1.8666 1.2777 2.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6455 -76.5017 -92.4391 1.2076 -0.6937 -0.0654

JOB |

Energies

Energy Value Units
SCF Done: -689.105566447 Eh
Zero-point correction 0.207809 Eh
Thermal correction to Energy 0.222174 Eh
Thermal correction to Enthalpy 0.223119 Eh
Thermal correction to Gibbs Free Energy 0.166928 Eh
Sum of electronic and zero-point Energies -688.897757 Eh
Sum of electronic and thermal Energies -688.883392 Eh
Sum of electronic and thermal Enthalpies -688.882448 Eh
Sum of electronic and thermal Free Energies -688.938638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6975 -1.7238 -1.3539 2.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3277 -76.9737 -92.4740 0.1692 -1.0328 0.1374

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