GENERAL INFO

Title: 000273801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O2
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: -992.257768794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4164 -3.3259 -1.8127 5.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6914 -132.6938 -122.2337 -14.1723 -7.6154 9.0579

JOB |

Energies

Energy Value Units
SCF Done: -992.257774759 Eh
Zero-point correction 0.302090 Eh
Thermal correction to Energy 0.322556 Eh
Thermal correction to Enthalpy 0.323500 Eh
Thermal correction to Gibbs Free Energy 0.250514 Eh
Sum of electronic and zero-point Energies -991.955685 Eh
Sum of electronic and thermal Energies -991.935219 Eh
Sum of electronic and thermal Enthalpies -991.934275 Eh
Sum of electronic and thermal Free Energies -992.007260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4254 -4.3562 -1.0776 5.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7780 -136.4233 -125.2221 -13.7421 -7.4104 9.4433

Report data Creative Commons License
This HTML file Creative Commons License