GENERAL INFO

Title: 000089453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 F 1 N 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: -1271.48215778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1027 0.1435 0.7898 1.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1482 -127.9541 -121.9249 18.7567 -0.3923 0.6866

JOB |

Energies

Energy Value Units
SCF Done: -1271.48211148 Eh
Zero-point correction 0.291767 Eh
Thermal correction to Energy 0.310934 Eh
Thermal correction to Enthalpy 0.311878 Eh
Thermal correction to Gibbs Free Energy 0.242200 Eh
Sum of electronic and zero-point Energies -1271.190344 Eh
Sum of electronic and thermal Energies -1271.171177 Eh
Sum of electronic and thermal Enthalpies -1271.170233 Eh
Sum of electronic and thermal Free Energies -1271.239911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9388 0.6866 -0.7128 1.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6650 -111.9385 -122.0442 -7.4887 1.4146 0.2573

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