GENERAL INFO

Title: 000164420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100593
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: -933.374482253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5355 2.8867 -0.9688 6.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3819 -106.4886 -123.9413 1.4416 10.5146 5.2172

JOB |

Energies

Energy Value Units
SCF Done: -933.374507889 Eh
Zero-point correction 0.302440 Eh
Thermal correction to Energy 0.321360 Eh
Thermal correction to Enthalpy 0.322304 Eh
Thermal correction to Gibbs Free Energy 0.252587 Eh
Sum of electronic and zero-point Energies -933.072068 Eh
Sum of electronic and thermal Energies -933.053148 Eh
Sum of electronic and thermal Enthalpies -933.052204 Eh
Sum of electronic and thermal Free Energies -933.121921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8887 2.1752 -0.7195 6.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7151 -107.2228 -122.6465 7.0322 7.2811 3.0210

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