GENERAL INFO

Title: 000260000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159849
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: -915.927089448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4010 3.8199 -0.0559 3.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5918 -122.7472 -134.2546 4.8046 -0.4427 -0.0667

JOB |

Energies

Energy Value Units
SCF Done: -915.927102161 Eh
Zero-point correction 0.276190 Eh
Thermal correction to Energy 0.292853 Eh
Thermal correction to Enthalpy 0.293797 Eh
Thermal correction to Gibbs Free Energy 0.230026 Eh
Sum of electronic and zero-point Energies -915.650912 Eh
Sum of electronic and thermal Energies -915.634250 Eh
Sum of electronic and thermal Enthalpies -915.633305 Eh
Sum of electronic and thermal Free Energies -915.697076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4447 3.8150 0.0594 3.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5581 -123.2887 -134.2539 -4.0123 -0.4731 0.0749

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