GENERAL INFO

Title: 000180885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106470
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: -857.293762722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6254 7.0124 -0.9315 9.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7454 -127.4120 -120.1153 15.6589 -12.0912 8.4754

JOB |

Energies

Energy Value Units
SCF Done: -857.293804127 Eh
Zero-point correction 0.288607 Eh
Thermal correction to Energy 0.307572 Eh
Thermal correction to Enthalpy 0.308516 Eh
Thermal correction to Gibbs Free Energy 0.239672 Eh
Sum of electronic and zero-point Energies -857.005197 Eh
Sum of electronic and thermal Energies -856.986232 Eh
Sum of electronic and thermal Enthalpies -856.985288 Eh
Sum of electronic and thermal Free Energies -857.054133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7491 -7.6789 0.3989 9.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8461 -132.4670 -118.6914 -12.0288 10.2463 8.9018

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