GENERAL INFO

Title: 000244825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O
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: -839.819568325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9918 0.2446 0.2916 2.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5415 -122.8420 -122.8741 12.5718 -25.9371 1.8370

JOB |

Energies

Energy Value Units
SCF Done: -839.819556987 Eh
Zero-point correction 0.263127 Eh
Thermal correction to Energy 0.280284 Eh
Thermal correction to Enthalpy 0.281228 Eh
Thermal correction to Gibbs Free Energy 0.215892 Eh
Sum of electronic and zero-point Energies -839.556430 Eh
Sum of electronic and thermal Energies -839.539273 Eh
Sum of electronic and thermal Enthalpies -839.538329 Eh
Sum of electronic and thermal Free Energies -839.603665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0073 -0.1388 0.2498 2.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0174 -121.6067 -122.2382 29.8583 3.8233 -2.2906

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