GENERAL INFO

Title: 000108204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 O 1
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: -820.128062401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9954 0.1172 -2.7098 5.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6674 -118.5470 -95.1931 -0.9150 12.0030 -1.0491

JOB |

Energies

Energy Value Units
SCF Done: -820.128087630 Eh
Zero-point correction 0.289310 Eh
Thermal correction to Energy 0.307858 Eh
Thermal correction to Enthalpy 0.308802 Eh
Thermal correction to Gibbs Free Energy 0.240353 Eh
Sum of electronic and zero-point Energies -819.838778 Eh
Sum of electronic and thermal Energies -819.820230 Eh
Sum of electronic and thermal Enthalpies -819.819286 Eh
Sum of electronic and thermal Free Energies -819.887735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9154 -2.8540 0.0546 5.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2668 -95.5851 -118.6006 10.9373 -0.3238 -0.0597

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