GENERAL INFO

Title: 000056877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36212
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: -763.979879614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5016 0.2687 0.8035 4.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6914 -102.9839 -107.1348 -2.4039 -7.7610 -2.3800

JOB |

Energies

Energy Value Units
SCF Done: -763.979789520 Eh
Zero-point correction 0.270507 Eh
Thermal correction to Energy 0.286373 Eh
Thermal correction to Enthalpy 0.287317 Eh
Thermal correction to Gibbs Free Energy 0.222245 Eh
Sum of electronic and zero-point Energies -763.709283 Eh
Sum of electronic and thermal Energies -763.693417 Eh
Sum of electronic and thermal Enthalpies -763.692472 Eh
Sum of electronic and thermal Free Energies -763.757544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5378 -0.6195 0.0852 4.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0307 -106.9720 -102.2184 10.3220 -0.7277 1.2688

Report data Creative Commons License
This HTML file Creative Commons License