GENERAL INFO

Title: 000251074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155334
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: -992.199612040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0859 -3.4321 1.4932 8.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7781 -123.0811 -126.4986 18.6550 -6.6514 1.9056

JOB |

Energies

Energy Value Units
SCF Done: -992.199575312 Eh
Zero-point correction 0.301244 Eh
Thermal correction to Energy 0.321051 Eh
Thermal correction to Enthalpy 0.321995 Eh
Thermal correction to Gibbs Free Energy 0.248684 Eh
Sum of electronic and zero-point Energies -991.898332 Eh
Sum of electronic and thermal Energies -991.878524 Eh
Sum of electronic and thermal Enthalpies -991.877580 Eh
Sum of electronic and thermal Free Energies -991.950891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5450 2.0335 1.7730 8.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7310 -129.9114 -125.4078 11.6766 6.4156 -2.2691

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