GENERAL INFO

Title: 000108921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 2
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: -876.969062280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 4.9071 0.0048 4.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7161 -114.4035 -121.3288 0.0021 0.0061 0.0174

JOB |

Energies

Energy Value Units
SCF Done: -876.969062280 Eh
Zero-point correction 0.265415 Eh
Thermal correction to Energy 0.282061 Eh
Thermal correction to Enthalpy 0.283005 Eh
Thermal correction to Gibbs Free Energy 0.221864 Eh
Sum of electronic and zero-point Energies -876.703647 Eh
Sum of electronic and thermal Energies -876.687001 Eh
Sum of electronic and thermal Enthalpies -876.686057 Eh
Sum of electronic and thermal Free Energies -876.747198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -4.9071 0.0048 4.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7161 -115.5635 -121.3288 0.0010 -0.0061 -0.0187

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