GENERAL INFO

Title: 000246299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151781
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: -917.146529394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8847 0.1054 0.9375 1.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4015 -123.7003 -118.8812 -2.3829 -4.4328 -1.5679

JOB |

Energies

Energy Value Units
SCF Done: -917.146490326 Eh
Zero-point correction 0.300331 Eh
Thermal correction to Energy 0.318431 Eh
Thermal correction to Enthalpy 0.319376 Eh
Thermal correction to Gibbs Free Energy 0.249795 Eh
Sum of electronic and zero-point Energies -916.846159 Eh
Sum of electronic and thermal Energies -916.828059 Eh
Sum of electronic and thermal Enthalpies -916.827115 Eh
Sum of electronic and thermal Free Energies -916.896695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8626 0.1512 -0.9530 1.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9912 -123.8363 -119.1461 0.7091 -4.2126 2.3425

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