GENERAL INFO

Title: 000142165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 1
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: -593.062203431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2970 1.6481 0.6433 2.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9948 -80.9475 -82.3697 -1.2780 -8.1515 1.2994

JOB |

Energies

Energy Value Units
SCF Done: -593.062197109 Eh
Zero-point correction 0.197944 Eh
Thermal correction to Energy 0.209823 Eh
Thermal correction to Enthalpy 0.210767 Eh
Thermal correction to Gibbs Free Energy 0.159300 Eh
Sum of electronic and zero-point Energies -592.864253 Eh
Sum of electronic and thermal Energies -592.852374 Eh
Sum of electronic and thermal Enthalpies -592.851430 Eh
Sum of electronic and thermal Free Energies -592.902897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0366 -1.8621 0.5214 2.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6893 -81.6836 -83.9421 2.8454 3.0997 -1.2998

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