GENERAL INFO

Title: 000203248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120860
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: -857.287284010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5035 -1.4710 1.4424 3.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9240 -108.5344 -111.3809 -12.2969 0.9146 -1.1034

JOB |

Energies

Energy Value Units
SCF Done: -857.287267188 Eh
Zero-point correction 0.289792 Eh
Thermal correction to Energy 0.308405 Eh
Thermal correction to Enthalpy 0.309350 Eh
Thermal correction to Gibbs Free Energy 0.241551 Eh
Sum of electronic and zero-point Energies -856.997475 Eh
Sum of electronic and thermal Energies -856.978862 Eh
Sum of electronic and thermal Enthalpies -856.977918 Eh
Sum of electronic and thermal Free Energies -857.045716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3628 2.0616 -0.8261 3.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5039 -107.1147 -111.8181 11.9795 3.4182 0.1692

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