GENERAL INFO

Title: 000004858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -971.496932420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9086 -5.6236 0.2901 6.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6892 -116.9294 -132.1165 3.1707 -2.3504 1.0951

JOB |

Energies

Energy Value Units
SCF Done: -971.496920523 Eh
Zero-point correction 0.309135 Eh
Thermal correction to Energy 0.327660 Eh
Thermal correction to Enthalpy 0.328605 Eh
Thermal correction to Gibbs Free Energy 0.262029 Eh
Sum of electronic and zero-point Energies -971.187786 Eh
Sum of electronic and thermal Energies -971.169260 Eh
Sum of electronic and thermal Enthalpies -971.168316 Eh
Sum of electronic and thermal Free Energies -971.234891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0736 5.5424 0.0767 6.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7275 -117.2880 -132.1314 2.7244 2.3288 -1.7644

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