GENERAL INFO

Title: 000200795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -821.359440393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5276 1.2329 -1.1864 3.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0825 -104.1070 -116.5110 -12.5084 2.2018 2.8364

JOB |

Energies

Energy Value Units
SCF Done: -821.359464412 Eh
Zero-point correction 0.312721 Eh
Thermal correction to Energy 0.331514 Eh
Thermal correction to Enthalpy 0.332458 Eh
Thermal correction to Gibbs Free Energy 0.263347 Eh
Sum of electronic and zero-point Energies -821.046744 Eh
Sum of electronic and thermal Energies -821.027950 Eh
Sum of electronic and thermal Enthalpies -821.027006 Eh
Sum of electronic and thermal Free Energies -821.096118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4478 -1.2241 1.3517 3.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0979 -104.8269 -117.1171 12.1865 -2.8734 2.1054

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