GENERAL INFO

Title: 000273798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O
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: -917.139161000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2063 1.0341 -3.1629 4.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2044 -127.0899 -129.3702 10.9089 7.0676 0.3717

JOB |

Energies

Energy Value Units
SCF Done: -917.139192189 Eh
Zero-point correction 0.302278 Eh
Thermal correction to Energy 0.318788 Eh
Thermal correction to Enthalpy 0.319732 Eh
Thermal correction to Gibbs Free Energy 0.257458 Eh
Sum of electronic and zero-point Energies -916.836914 Eh
Sum of electronic and thermal Energies -916.820404 Eh
Sum of electronic and thermal Enthalpies -916.819460 Eh
Sum of electronic and thermal Free Energies -916.881734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3013 -0.9219 -3.0987 4.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1410 -126.5903 -129.7678 10.9266 -6.8336 -0.1071

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