GENERAL INFO

Title: 000135678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3 O 2
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: -930.989072356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5549 0.2680 1.4671 1.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5608 -116.3515 -118.4163 -7.0520 4.5634 -2.3260

JOB |

Energies

Energy Value Units
SCF Done: -930.989043837 Eh
Zero-point correction 0.258950 Eh
Thermal correction to Energy 0.275770 Eh
Thermal correction to Enthalpy 0.276714 Eh
Thermal correction to Gibbs Free Energy 0.213768 Eh
Sum of electronic and zero-point Energies -930.730094 Eh
Sum of electronic and thermal Energies -930.713274 Eh
Sum of electronic and thermal Enthalpies -930.712330 Eh
Sum of electronic and thermal Free Energies -930.775276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5051 -0.0131 1.5090 1.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0951 -115.3977 -118.8094 -7.7791 3.4416 -1.9620

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