GENERAL INFO

Title: 000164158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -916.149984063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6472 -2.2851 -2.1901 3.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3005 -100.9045 -124.5055 1.4711 3.0431 2.0786

JOB |

Energies

Energy Value Units
SCF Done: -916.149980707 Eh
Zero-point correction 0.291851 Eh
Thermal correction to Energy 0.309849 Eh
Thermal correction to Enthalpy 0.310794 Eh
Thermal correction to Gibbs Free Energy 0.242281 Eh
Sum of electronic and zero-point Energies -915.858130 Eh
Sum of electronic and thermal Energies -915.840131 Eh
Sum of electronic and thermal Enthalpies -915.839187 Eh
Sum of electronic and thermal Free Energies -915.907700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6854 2.2614 2.1855 3.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6567 -100.8764 -124.6470 -1.0059 -3.2912 1.8912

Report data Creative Commons License
This HTML file Creative Commons License