GENERAL INFO

Title: 000156402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -727.348012450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4477 1.5506 1.7098 2.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7587 -91.5625 -90.0458 6.7453 6.0642 7.7396

JOB |

Energies

Energy Value Units
SCF Done: -727.348039809 Eh
Zero-point correction 0.217095 Eh
Thermal correction to Energy 0.230992 Eh
Thermal correction to Enthalpy 0.231936 Eh
Thermal correction to Gibbs Free Energy 0.176369 Eh
Sum of electronic and zero-point Energies -727.130945 Eh
Sum of electronic and thermal Energies -727.117048 Eh
Sum of electronic and thermal Enthalpies -727.116104 Eh
Sum of electronic and thermal Free Energies -727.171671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2192 2.3343 -0.1783 2.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9595 -85.2214 -98.4764 -8.4822 -0.7547 -0.7605

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