GENERAL INFO

Title: 000063575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 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: -857.084292746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6051 0.1913 0.3397 0.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2751 -118.9245 -110.3691 -1.8313 -4.1391 -1.5289

JOB |

Energies

Energy Value Units
SCF Done: -857.084297529 Eh
Zero-point correction 0.277684 Eh
Thermal correction to Energy 0.294146 Eh
Thermal correction to Enthalpy 0.295091 Eh
Thermal correction to Gibbs Free Energy 0.232249 Eh
Sum of electronic and zero-point Energies -856.806613 Eh
Sum of electronic and thermal Energies -856.790151 Eh
Sum of electronic and thermal Enthalpies -856.789207 Eh
Sum of electronic and thermal Free Energies -856.852049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6282 0.0829 0.3415 0.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8171 -116.6679 -111.9693 0.0333 -4.6072 -4.3172

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