GENERAL INFO

Title: 000086488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 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: -763.988605877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5765 1.5946 -2.0326 5.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1749 -113.9937 -96.7994 -12.7627 3.0615 -5.8398

JOB |

Energies

Energy Value Units
SCF Done: -763.988617704 Eh
Zero-point correction 0.269923 Eh
Thermal correction to Energy 0.285886 Eh
Thermal correction to Enthalpy 0.286831 Eh
Thermal correction to Gibbs Free Energy 0.226889 Eh
Sum of electronic and zero-point Energies -763.718695 Eh
Sum of electronic and thermal Energies -763.702731 Eh
Sum of electronic and thermal Enthalpies -763.701787 Eh
Sum of electronic and thermal Free Energies -763.761729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4393 0.9225 -2.6570 5.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0929 -115.6839 -95.9445 -11.2220 6.0832 0.5212

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