GENERAL INFO

Title: 000290635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182478
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: -992.253105838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0075 1.6457 0.5718 2.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9890 -125.5424 -139.5623 -11.7394 7.2659 1.2284

JOB |

Energies

Energy Value Units
SCF Done: -992.253092652 Eh
Zero-point correction 0.303162 Eh
Thermal correction to Energy 0.322534 Eh
Thermal correction to Enthalpy 0.323479 Eh
Thermal correction to Gibbs Free Energy 0.253975 Eh
Sum of electronic and zero-point Energies -991.949931 Eh
Sum of electronic and thermal Energies -991.930558 Eh
Sum of electronic and thermal Enthalpies -991.929614 Eh
Sum of electronic and thermal Free Energies -991.999118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0400 -1.4254 0.9340 2.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1491 -125.7481 -138.2544 -14.3704 -6.0371 -2.9010

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