GENERAL INFO

Title: 000018885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13224
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: -857.208459354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9192 5.3694 0.7206 8.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8991 -103.2118 -112.4306 -20.2499 -2.3337 2.3616

JOB |

Energies

Energy Value Units
SCF Done: -857.208434210 Eh
Zero-point correction 0.293108 Eh
Thermal correction to Energy 0.309398 Eh
Thermal correction to Enthalpy 0.310342 Eh
Thermal correction to Gibbs Free Energy 0.247567 Eh
Sum of electronic and zero-point Energies -856.915327 Eh
Sum of electronic and thermal Energies -856.899036 Eh
Sum of electronic and thermal Enthalpies -856.898092 Eh
Sum of electronic and thermal Free Energies -856.960867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8528 5.4822 -0.2759 8.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0837 -102.7554 -112.9836 -20.7727 1.4127 1.8070

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