GENERAL INFO

Title: 000269165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13ClN2O2
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: -1412.32958086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8961 7.1117 -2.3971 7.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2607 -138.1877 -142.3784 -4.2028 -8.7504 -0.8049

JOB |

Energies

Energy Value Units
SCF Done: -1412.32957462 Eh
Zero-point correction 0.263691 Eh
Thermal correction to Energy 0.283530 Eh
Thermal correction to Enthalpy 0.284474 Eh
Thermal correction to Gibbs Free Energy 0.211993 Eh
Sum of electronic and zero-point Energies -1412.065883 Eh
Sum of electronic and thermal Energies -1412.046045 Eh
Sum of electronic and thermal Enthalpies -1412.045100 Eh
Sum of electronic and thermal Free Energies -1412.117582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2308 -7.2853 1.3684 7.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2395 -134.4638 -143.3304 5.0863 10.5831 -1.1024

Report data Creative Commons License
This HTML file Creative Commons License