GENERAL INFO

Title: 000124348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 2
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: -821.642175178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0387 7.4524 -2.0064 7.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4481 -115.7427 -111.8336 14.1595 -5.4616 -2.6313

JOB |

Energies

Energy Value Units
SCF Done: -821.642143646 Eh
Zero-point correction 0.248354 Eh
Thermal correction to Energy 0.263909 Eh
Thermal correction to Enthalpy 0.264853 Eh
Thermal correction to Gibbs Free Energy 0.204939 Eh
Sum of electronic and zero-point Energies -821.393790 Eh
Sum of electronic and thermal Energies -821.378234 Eh
Sum of electronic and thermal Enthalpies -821.377290 Eh
Sum of electronic and thermal Free Energies -821.437205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9193 -7.6870 0.9732 7.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5821 -113.9547 -114.4051 13.8527 -0.3136 3.8979

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