GENERAL INFO

Title: 000063893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -932.208264296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 0.5225 -0.8132 0.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1682 -127.7305 -110.5796 -6.2013 3.5686 -0.3889

JOB |

Energies

Energy Value Units
SCF Done: -932.208289024 Eh
Zero-point correction 0.281408 Eh
Thermal correction to Energy 0.299092 Eh
Thermal correction to Enthalpy 0.300037 Eh
Thermal correction to Gibbs Free Energy 0.233737 Eh
Sum of electronic and zero-point Energies -931.926881 Eh
Sum of electronic and thermal Energies -931.909197 Eh
Sum of electronic and thermal Enthalpies -931.908252 Eh
Sum of electronic and thermal Free Energies -931.974552 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2065 0.0824 -0.9555 0.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1444 -123.7689 -114.6626 -4.3533 5.9226 6.8709

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