GENERAL INFO

Title: 000197593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 O 3
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: -1046.61812550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2701 0.7665 -0.5387 3.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9919 -126.2140 -131.9295 12.9810 -3.7837 2.9464

JOB |

Energies

Energy Value Units
SCF Done: -1046.61808665 Eh
Zero-point correction 0.312819 Eh
Thermal correction to Energy 0.333677 Eh
Thermal correction to Enthalpy 0.334621 Eh
Thermal correction to Gibbs Free Energy 0.260075 Eh
Sum of electronic and zero-point Energies -1046.305267 Eh
Sum of electronic and thermal Energies -1046.284410 Eh
Sum of electronic and thermal Enthalpies -1046.283466 Eh
Sum of electronic and thermal Free Energies -1046.358012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2892 0.6374 0.5879 3.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0911 -126.4383 -132.3392 -12.2531 -4.4690 -2.6358

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