GENERAL INFO

Title: 000072488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -855.856711870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6547 1.1239 -1.3061 1.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5239 -102.4625 -121.7376 -4.2497 -5.2977 4.5542

JOB |

Energies

Energy Value Units
SCF Done: -855.856755687 Eh
Zero-point correction 0.254702 Eh
Thermal correction to Energy 0.271316 Eh
Thermal correction to Enthalpy 0.272260 Eh
Thermal correction to Gibbs Free Energy 0.209063 Eh
Sum of electronic and zero-point Energies -855.602054 Eh
Sum of electronic and thermal Energies -855.585440 Eh
Sum of electronic and thermal Enthalpies -855.584496 Eh
Sum of electronic and thermal Free Energies -855.647692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6871 0.9484 -1.4236 1.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6321 -101.6662 -122.6420 -4.9221 -5.0723 2.2312

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