GENERAL INFO

Title: 000147287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 4 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: -911.141881420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7740 1.2760 -0.0340 1.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6764 -112.9265 -131.6154 -37.0762 -0.0048 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -911.141876178 Eh
Zero-point correction 0.269709 Eh
Thermal correction to Energy 0.286140 Eh
Thermal correction to Enthalpy 0.287084 Eh
Thermal correction to Gibbs Free Energy 0.225353 Eh
Sum of electronic and zero-point Energies -910.872167 Eh
Sum of electronic and thermal Energies -910.855736 Eh
Sum of electronic and thermal Enthalpies -910.854792 Eh
Sum of electronic and thermal Free Energies -910.916524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7622 -1.2831 0.0340 1.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9890 -113.6052 -131.6153 36.6091 0.0051 -0.0135

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