GENERAL INFO

Title: 000053614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35228
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: -839.807721031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7527 -0.2742 -1.6673 7.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3306 -112.2454 -115.5887 3.0994 -9.2960 -2.5139

JOB |

Energies

Energy Value Units
SCF Done: -839.807744459 Eh
Zero-point correction 0.265186 Eh
Thermal correction to Energy 0.281683 Eh
Thermal correction to Enthalpy 0.282627 Eh
Thermal correction to Gibbs Free Energy 0.216706 Eh
Sum of electronic and zero-point Energies -839.542559 Eh
Sum of electronic and thermal Energies -839.526061 Eh
Sum of electronic and thermal Enthalpies -839.525117 Eh
Sum of electronic and thermal Free Energies -839.591038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8107 0.0747 1.3951 7.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2967 -111.1500 -116.0621 -4.8183 -7.3642 1.6936

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