GENERAL INFO

Title: 000262453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O2
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: -930.967681937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5225 -0.1898 -1.8801 1.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8408 -114.6552 -132.5718 4.1531 -1.3731 -9.0967

JOB |

Energies

Energy Value Units
SCF Done: -930.967603973 Eh
Zero-point correction 0.257350 Eh
Thermal correction to Energy 0.275405 Eh
Thermal correction to Enthalpy 0.276349 Eh
Thermal correction to Gibbs Free Energy 0.210273 Eh
Sum of electronic and zero-point Energies -930.710254 Eh
Sum of electronic and thermal Energies -930.692199 Eh
Sum of electronic and thermal Enthalpies -930.691255 Eh
Sum of electronic and thermal Free Energies -930.757331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4542 -0.3217 -1.8800 1.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1619 -110.0175 -136.5057 5.3128 -1.9022 1.6439

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