GENERAL INFO

Title: 000285864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178986
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: -917.103907447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2712 -4.0510 -1.3587 5.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3828 -102.3798 -132.6313 4.2912 -5.1860 5.2045

JOB |

Energies

Energy Value Units
SCF Done: -917.103994838 Eh
Zero-point correction 0.300679 Eh
Thermal correction to Energy 0.318148 Eh
Thermal correction to Enthalpy 0.319092 Eh
Thermal correction to Gibbs Free Energy 0.255393 Eh
Sum of electronic and zero-point Energies -916.803316 Eh
Sum of electronic and thermal Energies -916.785847 Eh
Sum of electronic and thermal Enthalpies -916.784903 Eh
Sum of electronic and thermal Free Energies -916.848602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6377 -3.7470 1.2999 5.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5361 -102.3371 -132.6748 0.5446 -4.9014 -2.9931

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