GENERAL INFO

Title: 000063358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43764
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: -857.098340562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3300 0.1033 -0.3215 1.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6303 -119.8434 -112.9755 11.2487 0.7892 1.4018

JOB |

Energies

Energy Value Units
SCF Done: -857.098301491 Eh
Zero-point correction 0.275290 Eh
Thermal correction to Energy 0.292842 Eh
Thermal correction to Enthalpy 0.293787 Eh
Thermal correction to Gibbs Free Energy 0.229994 Eh
Sum of electronic and zero-point Energies -856.823011 Eh
Sum of electronic and thermal Energies -856.805459 Eh
Sum of electronic and thermal Enthalpies -856.804515 Eh
Sum of electronic and thermal Free Energies -856.868308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3266 0.0630 0.3448 1.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1698 -119.4447 -113.8740 -10.2691 -1.2959 -2.7706

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