GENERAL INFO

Title: 000288408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2
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: -876.901003565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1866 -1.1566 -0.9180 1.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0574 -114.8924 -105.1984 5.2475 15.3440 4.9438

JOB |

Energies

Energy Value Units
SCF Done: -876.900990983 Eh
Zero-point correction 0.265971 Eh
Thermal correction to Energy 0.281503 Eh
Thermal correction to Enthalpy 0.282447 Eh
Thermal correction to Gibbs Free Energy 0.221343 Eh
Sum of electronic and zero-point Energies -876.635020 Eh
Sum of electronic and thermal Energies -876.619488 Eh
Sum of electronic and thermal Enthalpies -876.618544 Eh
Sum of electronic and thermal Free Energies -876.679648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2825 1.1862 0.8531 1.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0366 -106.3612 -117.1191 14.8037 1.4788 1.5258

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