GENERAL INFO

Title: 000180420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109504
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: -876.976298186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0843 7.2267 -0.0001 7.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2922 -131.5521 -117.8688 8.7195 -0.0008 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -876.976275949 Eh
Zero-point correction 0.264380 Eh
Thermal correction to Energy 0.281194 Eh
Thermal correction to Enthalpy 0.282138 Eh
Thermal correction to Gibbs Free Energy 0.221111 Eh
Sum of electronic and zero-point Energies -876.711896 Eh
Sum of electronic and thermal Energies -876.695082 Eh
Sum of electronic and thermal Enthalpies -876.694138 Eh
Sum of electronic and thermal Free Energies -876.755165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3980 -7.2164 0.0001 7.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4009 -132.0104 -117.8685 -4.9426 0.0008 0.0004

Report data Creative Commons License
This HTML file Creative Commons License