GENERAL INFO

Title: 000110682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 2 O 3
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: -1488.75383847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6922 -3.7760 -0.8469 4.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6233 -136.1231 -149.1635 12.3846 13.8973 -12.1486

JOB |

Energies

Energy Value Units
SCF Done: -1488.75385340 Eh
Zero-point correction 0.291280 Eh
Thermal correction to Energy 0.312686 Eh
Thermal correction to Enthalpy 0.313630 Eh
Thermal correction to Gibbs Free Energy 0.239128 Eh
Sum of electronic and zero-point Energies -1488.462574 Eh
Sum of electronic and thermal Energies -1488.441167 Eh
Sum of electronic and thermal Enthalpies -1488.440223 Eh
Sum of electronic and thermal Free Energies -1488.514726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0819 -3.6551 -0.3782 4.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6022 -137.0954 -145.5564 14.8819 14.2975 -11.6769

Report data Creative Commons License
This HTML file Creative Commons License