GENERAL INFO

Title: 000134027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68013
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: -931.002598425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1949 0.2178 0.9722 3.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2125 -118.2777 -125.5704 0.6928 -1.3334 4.2822

JOB |

Energies

Energy Value Units
SCF Done: -931.002607067 Eh
Zero-point correction 0.259103 Eh
Thermal correction to Energy 0.275728 Eh
Thermal correction to Enthalpy 0.276672 Eh
Thermal correction to Gibbs Free Energy 0.214333 Eh
Sum of electronic and zero-point Energies -930.743504 Eh
Sum of electronic and thermal Energies -930.726879 Eh
Sum of electronic and thermal Enthalpies -930.725935 Eh
Sum of electronic and thermal Free Energies -930.788274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2005 -0.1521 -0.9662 3.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2996 -118.1657 -125.6085 -1.7584 1.4115 4.1765

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