GENERAL INFO

Title: 000149174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 1
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: -800.600504612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7642 1.8646 -0.0004 2.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1547 -92.1118 -116.6255 4.3319 -0.0029 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -800.600481567 Eh
Zero-point correction 0.239803 Eh
Thermal correction to Energy 0.253985 Eh
Thermal correction to Enthalpy 0.254930 Eh
Thermal correction to Gibbs Free Energy 0.199012 Eh
Sum of electronic and zero-point Energies -800.360678 Eh
Sum of electronic and thermal Energies -800.346496 Eh
Sum of electronic and thermal Enthalpies -800.345552 Eh
Sum of electronic and thermal Free Energies -800.401470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7047 1.8880 0.0004 2.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7487 -92.5070 -116.6255 -4.2692 -0.0023 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License