GENERAL INFO

Title: 000063202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 3 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: -778.581431284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3373 -7.7801 1.8446 8.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8661 -99.0139 -110.7664 -5.0690 0.7972 -1.7065

JOB |

Energies

Energy Value Units
SCF Done: -778.581397865 Eh
Zero-point correction 0.221690 Eh
Thermal correction to Energy 0.235656 Eh
Thermal correction to Enthalpy 0.236601 Eh
Thermal correction to Gibbs Free Energy 0.179974 Eh
Sum of electronic and zero-point Energies -778.359708 Eh
Sum of electronic and thermal Energies -778.345741 Eh
Sum of electronic and thermal Enthalpies -778.344797 Eh
Sum of electronic and thermal Free Energies -778.401424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4178 -7.9920 0.0099 8.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7604 -98.5920 -110.9108 -5.0008 0.0078 0.0523

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