GENERAL INFO

Title: 000259798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159960
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: -915.925420873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6453 3.0472 0.2224 3.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7112 -120.5122 -134.3068 2.8417 -0.4700 0.6617

JOB |

Energies

Energy Value Units
SCF Done: -915.925420155 Eh
Zero-point correction 0.276618 Eh
Thermal correction to Energy 0.293787 Eh
Thermal correction to Enthalpy 0.294732 Eh
Thermal correction to Gibbs Free Energy 0.230127 Eh
Sum of electronic and zero-point Energies -915.648803 Eh
Sum of electronic and thermal Energies -915.631633 Eh
Sum of electronic and thermal Enthalpies -915.630689 Eh
Sum of electronic and thermal Free Energies -915.695293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6809 3.0475 -0.0002 3.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7023 -120.4332 -134.3426 -2.9902 -0.0147 0.0262

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