GENERAL INFO

Title: 000107562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 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: -763.662579916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0911 -0.4698 -0.8458 0.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9577 -90.7737 -105.8835 -2.3292 -11.6695 4.3678

JOB |

Energies

Energy Value Units
SCF Done: -763.662580540 Eh
Zero-point correction 0.252658 Eh
Thermal correction to Energy 0.268422 Eh
Thermal correction to Enthalpy 0.269366 Eh
Thermal correction to Gibbs Free Energy 0.208436 Eh
Sum of electronic and zero-point Energies -763.409923 Eh
Sum of electronic and thermal Energies -763.394159 Eh
Sum of electronic and thermal Enthalpies -763.393215 Eh
Sum of electronic and thermal Free Energies -763.454144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1970 0.7106 0.6334 0.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3021 -90.0942 -109.3923 5.5716 7.3252 -2.1984

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