GENERAL INFO

Title: 000270508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172840
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: -876.896886371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8265 -1.9184 1.2918 2.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8987 -106.8723 -121.6067 17.7182 -7.9412 -3.0052

JOB |

Energies

Energy Value Units
SCF Done: -876.896887914 Eh
Zero-point correction 0.262691 Eh
Thermal correction to Energy 0.279954 Eh
Thermal correction to Enthalpy 0.280898 Eh
Thermal correction to Gibbs Free Energy 0.216493 Eh
Sum of electronic and zero-point Energies -876.634197 Eh
Sum of electronic and thermal Energies -876.616934 Eh
Sum of electronic and thermal Enthalpies -876.615990 Eh
Sum of electronic and thermal Free Energies -876.680395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8222 1.8877 1.3421 2.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6850 -106.7918 -121.5191 17.2022 8.1060 3.4232

Report data Creative Commons License
This HTML file Creative Commons License