GENERAL INFO

Title: 000048445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -857.312021812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6235 3.4400 2.5835 5.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0940 -112.8555 -115.6700 -8.7727 1.7492 -1.9551

JOB |

Energies

Energy Value Units
SCF Done: -857.312029722 Eh
Zero-point correction 0.290276 Eh
Thermal correction to Energy 0.308455 Eh
Thermal correction to Enthalpy 0.309399 Eh
Thermal correction to Gibbs Free Energy 0.243562 Eh
Sum of electronic and zero-point Energies -857.021754 Eh
Sum of electronic and thermal Energies -857.003575 Eh
Sum of electronic and thermal Enthalpies -857.002631 Eh
Sum of electronic and thermal Free Energies -857.068468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7036 3.5052 2.3744 5.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9052 -112.9670 -115.3196 -9.2035 1.8928 -1.9875

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