GENERAL INFO

Title: 000117387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -932.337478990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2522 6.0943 2.2569 6.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4408 -116.6944 -123.6653 -12.7621 -4.7958 -0.0393

JOB |

Energies

Energy Value Units
SCF Done: -932.337488026 Eh
Zero-point correction 0.295977 Eh
Thermal correction to Energy 0.313529 Eh
Thermal correction to Enthalpy 0.314474 Eh
Thermal correction to Gibbs Free Energy 0.249522 Eh
Sum of electronic and zero-point Energies -932.041511 Eh
Sum of electronic and thermal Energies -932.023959 Eh
Sum of electronic and thermal Enthalpies -932.023014 Eh
Sum of electronic and thermal Free Energies -932.087966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4217 5.7190 -2.9565 6.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5977 -115.4076 -124.3347 13.0444 -6.1011 -0.2945

Report data Creative Commons License
This HTML file Creative Commons License