GENERAL INFO

Title: 000042606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31793
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: -916.189951099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9443 -0.3621 6.2170 6.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5866 -118.2024 -119.4275 9.1488 -0.0307 2.5458

JOB |

Energies

Energy Value Units
SCF Done: -916.189945497 Eh
Zero-point correction 0.293129 Eh
Thermal correction to Energy 0.311326 Eh
Thermal correction to Enthalpy 0.312270 Eh
Thermal correction to Gibbs Free Energy 0.243763 Eh
Sum of electronic and zero-point Energies -915.896816 Eh
Sum of electronic and thermal Energies -915.878620 Eh
Sum of electronic and thermal Enthalpies -915.877676 Eh
Sum of electronic and thermal Free Energies -915.946183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8420 -5.3013 -3.3565 6.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8866 -119.7918 -112.1720 -4.5807 8.9219 0.2209

Report data Creative Commons License
This HTML file Creative Commons License