GENERAL INFO

Title: 000158711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 N 1 O 4
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: -1509.81360636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6425 2.0843 -0.4007 2.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6807 -121.6226 -152.7528 4.9130 -14.7535 -2.4783

JOB |

Energies

Energy Value Units
SCF Done: -1509.81363519 Eh
Zero-point correction 0.300206 Eh
Thermal correction to Energy 0.322773 Eh
Thermal correction to Enthalpy 0.323717 Eh
Thermal correction to Gibbs Free Energy 0.245452 Eh
Sum of electronic and zero-point Energies -1509.513429 Eh
Sum of electronic and thermal Energies -1509.490862 Eh
Sum of electronic and thermal Enthalpies -1509.489918 Eh
Sum of electronic and thermal Free Energies -1509.568183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5806 -2.0901 -0.4616 2.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8731 -121.7372 -151.3931 4.5152 14.9655 3.3007

Report data Creative Commons License
This HTML file Creative Commons License