GENERAL INFO

Title: 000208324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122132
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: -857.296284647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7114 -3.3297 0.0868 4.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3610 -115.5975 -103.1940 3.5895 -0.0390 0.2662

JOB |

Energies

Energy Value Units
SCF Done: -857.296302448 Eh
Zero-point correction 0.288361 Eh
Thermal correction to Energy 0.307248 Eh
Thermal correction to Enthalpy 0.308192 Eh
Thermal correction to Gibbs Free Energy 0.239467 Eh
Sum of electronic and zero-point Energies -857.007942 Eh
Sum of electronic and thermal Energies -856.989054 Eh
Sum of electronic and thermal Enthalpies -856.988110 Eh
Sum of electronic and thermal Free Energies -857.056836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6170 -3.4054 0.0047 4.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9317 -115.7471 -103.1888 3.9811 0.0653 0.0218

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