GENERAL INFO

Title: 000032538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1275.08490386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5049 -2.8069 1.5962 4.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4534 -125.5507 -127.3819 9.4382 -7.0554 -0.8841

JOB |

Energies

Energy Value Units
SCF Done: -1275.08475620 Eh
Zero-point correction 0.361147 Eh
Thermal correction to Energy 0.380908 Eh
Thermal correction to Enthalpy 0.381852 Eh
Thermal correction to Gibbs Free Energy 0.312117 Eh
Sum of electronic and zero-point Energies -1274.723610 Eh
Sum of electronic and thermal Energies -1274.703849 Eh
Sum of electronic and thermal Enthalpies -1274.702904 Eh
Sum of electronic and thermal Free Energies -1274.772639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6945 -3.0036 0.1995 4.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2150 -122.8164 -127.6549 -9.6657 -0.5024 -0.0012

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