GENERAL INFO

Title: 000195686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1084.02735025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1301 4.4101 2.1919 25.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
74.0165 -96.9558 -121.9219 -44.8353 -23.4425 -2.4326

JOB |

Energies

Energy Value Units
SCF Done: -1084.02728568 Eh
Zero-point correction 0.320909 Eh
Thermal correction to Energy 0.341690 Eh
Thermal correction to Enthalpy 0.342634 Eh
Thermal correction to Gibbs Free Energy 0.267137 Eh
Sum of electronic and zero-point Energies -1083.706377 Eh
Sum of electronic and thermal Energies -1083.685596 Eh
Sum of electronic and thermal Enthalpies -1083.684651 Eh
Sum of electronic and thermal Free Energies -1083.760149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.0930 -5.4329 -0.4868 25.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
75.2827 -104.5325 -115.2392 -47.6558 11.3243 8.1393

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