GENERAL INFO

Title: 000127655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -934.615979651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9312 0.6213 -0.0068 1.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9518 -110.9164 -123.4733 12.0415 -1.0324 0.1673

JOB |

Energies

Energy Value Units
SCF Done: -934.615981550 Eh
Zero-point correction 0.323976 Eh
Thermal correction to Energy 0.343999 Eh
Thermal correction to Enthalpy 0.344943 Eh
Thermal correction to Gibbs Free Energy 0.275786 Eh
Sum of electronic and zero-point Energies -934.292006 Eh
Sum of electronic and thermal Energies -934.271982 Eh
Sum of electronic and thermal Enthalpies -934.271038 Eh
Sum of electronic and thermal Free Energies -934.340195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9339 0.6161 -0.0359 1.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0352 -110.9491 -123.3502 -11.8326 -0.6281 -1.4319

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