GENERAL INFO

Title: 000251073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155325
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: -917.137429828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0371 0.3490 3.4927 4.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7235 -124.2804 -111.2987 2.7446 6.3134 -0.6090

JOB |

Energies

Energy Value Units
SCF Done: -917.137385017 Eh
Zero-point correction 0.300220 Eh
Thermal correction to Energy 0.317456 Eh
Thermal correction to Enthalpy 0.318401 Eh
Thermal correction to Gibbs Free Energy 0.252269 Eh
Sum of electronic and zero-point Energies -916.837165 Eh
Sum of electronic and thermal Energies -916.819929 Eh
Sum of electronic and thermal Enthalpies -916.818984 Eh
Sum of electronic and thermal Free Energies -916.885116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1002 -0.0085 -3.4527 4.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0990 -123.9883 -111.0523 -0.0129 5.7487 0.1479

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