GENERAL INFO

Title: 000067588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -878.016366075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2383 -1.1129 0.9638 1.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3441 -119.3790 -110.7325 -3.1191 2.2568 -7.4788

JOB |

Energies

Energy Value Units
SCF Done: -878.016388390 Eh
Zero-point correction 0.285753 Eh
Thermal correction to Energy 0.303187 Eh
Thermal correction to Enthalpy 0.304131 Eh
Thermal correction to Gibbs Free Energy 0.236799 Eh
Sum of electronic and zero-point Energies -877.730636 Eh
Sum of electronic and thermal Energies -877.713201 Eh
Sum of electronic and thermal Enthalpies -877.712257 Eh
Sum of electronic and thermal Free Energies -877.779589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2318 1.4649 -0.1605 1.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3254 -107.1724 -122.8459 -3.7839 0.6378 3.7984

Report data Creative Commons License
This HTML file Creative Commons License