GENERAL INFO

Title: 000153696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -821.314777419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9021 2.6546 -0.6262 4.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2093 -112.2512 -121.3174 16.5485 -3.4164 2.8640

JOB |

Energies

Energy Value Units
SCF Done: -821.314825990 Eh
Zero-point correction 0.229675 Eh
Thermal correction to Energy 0.244964 Eh
Thermal correction to Enthalpy 0.245908 Eh
Thermal correction to Gibbs Free Energy 0.187575 Eh
Sum of electronic and zero-point Energies -821.085151 Eh
Sum of electronic and thermal Energies -821.069862 Eh
Sum of electronic and thermal Enthalpies -821.068918 Eh
Sum of electronic and thermal Free Energies -821.127251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0217 -2.4786 -0.5905 4.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7419 -110.6279 -121.2740 17.0788 4.0524 -2.4269

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