GENERAL INFO

Title: 000047667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -933.363744857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7976 0.4384 1.0127 6.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8914 -115.8796 -120.9327 -7.5378 -9.3573 -1.5181

JOB |

Energies

Energy Value Units
SCF Done: -933.363759441 Eh
Zero-point correction 0.299400 Eh
Thermal correction to Energy 0.318649 Eh
Thermal correction to Enthalpy 0.319593 Eh
Thermal correction to Gibbs Free Energy 0.248021 Eh
Sum of electronic and zero-point Energies -933.064360 Eh
Sum of electronic and thermal Energies -933.045111 Eh
Sum of electronic and thermal Enthalpies -933.044166 Eh
Sum of electronic and thermal Free Energies -933.115738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7867 0.2398 1.1408 6.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3032 -114.5188 -121.3124 -6.2026 9.5251 0.4509

Report data Creative Commons License
This HTML file Creative Commons License