GENERAL INFO

Title: 000117975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -782.058053038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8469 -6.0209 0.2735 6.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2196 -118.9462 -102.2875 -12.1957 10.8962 -5.6306

JOB |

Energies

Energy Value Units
SCF Done: -782.057999665 Eh
Zero-point correction 0.283871 Eh
Thermal correction to Energy 0.302240 Eh
Thermal correction to Enthalpy 0.303184 Eh
Thermal correction to Gibbs Free Energy 0.233424 Eh
Sum of electronic and zero-point Energies -781.774128 Eh
Sum of electronic and thermal Energies -781.755760 Eh
Sum of electronic and thermal Enthalpies -781.754816 Eh
Sum of electronic and thermal Free Energies -781.824576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0690 -6.3074 -0.5996 6.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3161 -123.9197 -101.1860 12.4003 11.4991 3.4683

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