GENERAL INFO

Title: 000094295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61878
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: -878.018873952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7987 0.7175 -0.0496 13.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2028 -104.6167 -123.7364 -1.9668 0.0388 -0.8405

JOB |

Energies

Energy Value Units
SCF Done: -878.018877312 Eh
Zero-point correction 0.284254 Eh
Thermal correction to Energy 0.302748 Eh
Thermal correction to Enthalpy 0.303692 Eh
Thermal correction to Gibbs Free Energy 0.235494 Eh
Sum of electronic and zero-point Energies -877.734623 Eh
Sum of electronic and thermal Energies -877.716129 Eh
Sum of electronic and thermal Enthalpies -877.715185 Eh
Sum of electronic and thermal Free Energies -877.783384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8026 0.6429 0.0048 13.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6297 -104.5662 -123.7733 1.9384 -0.0507 0.0083

Report data Creative Commons License
This HTML file Creative Commons License