GENERAL INFO

Title: 000017667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -780.804351817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2115 -1.9964 -3.7909 4.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8953 -105.7077 -105.7829 -11.4805 -19.9821 2.7811

JOB |

Energies

Energy Value Units
SCF Done: -780.804309231 Eh
Zero-point correction 0.261276 Eh
Thermal correction to Energy 0.277460 Eh
Thermal correction to Enthalpy 0.278404 Eh
Thermal correction to Gibbs Free Energy 0.216146 Eh
Sum of electronic and zero-point Energies -780.543034 Eh
Sum of electronic and thermal Energies -780.526849 Eh
Sum of electronic and thermal Enthalpies -780.525905 Eh
Sum of electronic and thermal Free Energies -780.588163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2981 -4.2588 0.0358 4.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3642 -102.0109 -108.0666 22.5862 -0.2611 0.1171

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