GENERAL INFO

Title: 000096190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 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: -970.286705552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3624 -5.4180 1.2303 6.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8558 -122.8749 -122.3221 -3.7985 -1.5860 -1.9921

JOB |

Energies

Energy Value Units
SCF Done: -970.286686188 Eh
Zero-point correction 0.286360 Eh
Thermal correction to Energy 0.304335 Eh
Thermal correction to Enthalpy 0.305279 Eh
Thermal correction to Gibbs Free Energy 0.239485 Eh
Sum of electronic and zero-point Energies -970.000326 Eh
Sum of electronic and thermal Energies -969.982351 Eh
Sum of electronic and thermal Enthalpies -969.981407 Eh
Sum of electronic and thermal Free Energies -970.047201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5729 5.2907 -1.1903 6.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7250 -122.4645 -122.3907 3.2021 1.6573 -1.8852

Report data Creative Commons License
This HTML file Creative Commons License