GENERAL INFO

Title: 000243266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO2
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: -744.350906817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0226 -3.2622 -0.9896 3.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6367 -100.5956 -95.1415 -9.2769 -5.2925 -2.3251

JOB |

Energies

Energy Value Units
SCF Done: -744.350869420 Eh
Zero-point correction 0.214614 Eh
Thermal correction to Energy 0.227989 Eh
Thermal correction to Enthalpy 0.228933 Eh
Thermal correction to Gibbs Free Energy 0.174023 Eh
Sum of electronic and zero-point Energies -744.136255 Eh
Sum of electronic and thermal Energies -744.122880 Eh
Sum of electronic and thermal Enthalpies -744.121936 Eh
Sum of electronic and thermal Free Energies -744.176847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0605 -3.3817 0.3273 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9165 -100.6746 -94.4806 10.2849 -3.3812 1.1036

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