GENERAL INFO

Title: 000235555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O3
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: -727.312127715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8560 1.1142 -2.8113 4.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2603 -93.5524 -78.4504 2.7698 -1.8834 -3.4938

JOB |

Energies

Energy Value Units
SCF Done: -727.312113183 Eh
Zero-point correction 0.216581 Eh
Thermal correction to Energy 0.230770 Eh
Thermal correction to Enthalpy 0.231714 Eh
Thermal correction to Gibbs Free Energy 0.174387 Eh
Sum of electronic and zero-point Energies -727.095532 Eh
Sum of electronic and thermal Energies -727.081343 Eh
Sum of electronic and thermal Enthalpies -727.080399 Eh
Sum of electronic and thermal Free Energies -727.137726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7034 -3.2089 -0.0534 4.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8836 -78.5215 -93.8496 3.2116 -1.8562 2.6009

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