GENERAL INFO

Title: 000133171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -932.474869921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2104 0.5918 0.9251 1.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1189 -124.3901 -129.9156 1.4032 -5.2047 4.0953

JOB |

Energies

Energy Value Units
SCF Done: -932.474868617 Eh
Zero-point correction 0.296147 Eh
Thermal correction to Energy 0.315393 Eh
Thermal correction to Enthalpy 0.316338 Eh
Thermal correction to Gibbs Free Energy 0.246346 Eh
Sum of electronic and zero-point Energies -932.178721 Eh
Sum of electronic and thermal Energies -932.159475 Eh
Sum of electronic and thermal Enthalpies -932.158531 Eh
Sum of electronic and thermal Free Energies -932.228523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0425 -0.6216 -0.9283 1.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4228 -121.9375 -130.0537 -8.0092 5.5676 2.7712

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