GENERAL INFO

Title: 000202787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121128
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: -934.553214938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5538 0.3343 -0.6476 3.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4190 -124.4455 -119.7758 -3.3638 -10.7839 -7.3672

JOB |

Energies

Energy Value Units
SCF Done: -934.553055325 Eh
Zero-point correction 0.325343 Eh
Thermal correction to Energy 0.343468 Eh
Thermal correction to Enthalpy 0.344413 Eh
Thermal correction to Gibbs Free Energy 0.277672 Eh
Sum of electronic and zero-point Energies -934.227712 Eh
Sum of electronic and thermal Energies -934.209587 Eh
Sum of electronic and thermal Enthalpies -934.208643 Eh
Sum of electronic and thermal Free Energies -934.275384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6202 0.1626 -0.1527 3.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2887 -121.2576 -121.2107 -2.2168 9.4522 9.2985

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