GENERAL INFO

Title: 000053612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 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: -839.796225063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1988 1.5844 -2.3326 6.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9229 -95.2576 -118.6670 -5.1476 -9.5311 2.7326

JOB |

Energies

Energy Value Units
SCF Done: -839.796214967 Eh
Zero-point correction 0.264626 Eh
Thermal correction to Energy 0.281182 Eh
Thermal correction to Enthalpy 0.282126 Eh
Thermal correction to Gibbs Free Energy 0.217135 Eh
Sum of electronic and zero-point Energies -839.531589 Eh
Sum of electronic and thermal Energies -839.515033 Eh
Sum of electronic and thermal Enthalpies -839.514089 Eh
Sum of electronic and thermal Free Energies -839.579080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6839 2.4760 2.8170 6.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7575 -94.4603 -119.8383 -3.1318 -9.3996 -1.2038

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