GENERAL INFO

Title: 000259799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O
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: -915.925109819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5518 0.0394 -3.8498 3.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4040 -134.2631 -119.2775 -0.1774 -4.0155 -1.4945

JOB |

Energies

Energy Value Units
SCF Done: -915.925034295 Eh
Zero-point correction 0.276419 Eh
Thermal correction to Energy 0.293891 Eh
Thermal correction to Enthalpy 0.294835 Eh
Thermal correction to Gibbs Free Energy 0.228556 Eh
Sum of electronic and zero-point Energies -915.648615 Eh
Sum of electronic and thermal Energies -915.631144 Eh
Sum of electronic and thermal Enthalpies -915.630199 Eh
Sum of electronic and thermal Free Energies -915.696479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9508 3.7706 0.0732 3.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9520 -119.5145 -134.2968 -0.9098 -0.2717 0.0553

Report data Creative Commons License
This HTML file Creative Commons License