GENERAL INFO

Title: 000053466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33662
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: -930.962991450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8053 -2.7017 1.6213 3.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0719 -128.0122 -126.5807 15.4082 -5.6167 4.1301

JOB |

Energies

Energy Value Units
SCF Done: -930.963001081 Eh
Zero-point correction 0.256228 Eh
Thermal correction to Energy 0.273936 Eh
Thermal correction to Enthalpy 0.274880 Eh
Thermal correction to Gibbs Free Energy 0.208774 Eh
Sum of electronic and zero-point Energies -930.706773 Eh
Sum of electronic and thermal Energies -930.689065 Eh
Sum of electronic and thermal Enthalpies -930.688121 Eh
Sum of electronic and thermal Free Energies -930.754227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7786 -2.7624 -1.5295 3.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1741 -128.0021 -125.9624 -15.9550 -6.0091 -3.6103

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