GENERAL INFO

Title: 000130810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 1 F 1 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1499.27766086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4064 -6.1280 -0.3745 6.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4571 -122.0188 -148.3657 -1.2650 5.7953 6.3985

JOB |

Energies

Energy Value Units
SCF Done: -1499.27764517 Eh
Zero-point correction 0.335436 Eh
Thermal correction to Energy 0.357127 Eh
Thermal correction to Enthalpy 0.358071 Eh
Thermal correction to Gibbs Free Energy 0.281015 Eh
Sum of electronic and zero-point Energies -1498.942210 Eh
Sum of electronic and thermal Energies -1498.920518 Eh
Sum of electronic and thermal Enthalpies -1498.919574 Eh
Sum of electronic and thermal Free Energies -1498.996631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7140 6.8342 -0.0357 7.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1093 -119.1982 -149.1576 0.1699 -5.3761 -4.8754

Report data Creative Commons License
This HTML file Creative Commons License