GENERAL INFO

Title: 000269363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O3
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: -971.613322703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1513 1.6264 1.5513 2.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2938 -119.4687 -131.0437 -14.5334 -7.1967 -8.7963

JOB |

Energies

Energy Value Units
SCF Done: -971.613361969 Eh
Zero-point correction 0.321223 Eh
Thermal correction to Energy 0.341696 Eh
Thermal correction to Enthalpy 0.342640 Eh
Thermal correction to Gibbs Free Energy 0.271209 Eh
Sum of electronic and zero-point Energies -971.292139 Eh
Sum of electronic and thermal Energies -971.271666 Eh
Sum of electronic and thermal Enthalpies -971.270722 Eh
Sum of electronic and thermal Free Energies -971.342153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2066 1.0347 -1.9901 2.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5166 -115.6671 -135.8118 11.1162 -10.7387 3.8624

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