GENERAL INFO

Title: 000041999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 F 1 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1211.67435272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7090 -1.0763 2.8615 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4144 -108.6071 -118.0417 -5.5730 -0.6383 2.3199

JOB |

Energies

Energy Value Units
SCF Done: -1211.67431742 Eh
Zero-point correction 0.283564 Eh
Thermal correction to Energy 0.302406 Eh
Thermal correction to Enthalpy 0.303350 Eh
Thermal correction to Gibbs Free Energy 0.234591 Eh
Sum of electronic and zero-point Energies -1211.390754 Eh
Sum of electronic and thermal Energies -1211.371912 Eh
Sum of electronic and thermal Enthalpies -1211.370967 Eh
Sum of electronic and thermal Free Energies -1211.439726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9206 -1.9855 -2.0532 4.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0701 -112.3890 -114.3550 2.6926 -3.4449 -4.5067

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