GENERAL INFO

Title: 000054745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 2 F 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: -1937.90481210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1127 0.6764 0.4539 0.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5775 -159.6885 -153.7502 -0.2748 13.6822 -9.6894

JOB |

Energies

Energy Value Units
SCF Done: -1937.90464390 Eh
Zero-point correction 0.343075 Eh
Thermal correction to Energy 0.368531 Eh
Thermal correction to Enthalpy 0.369475 Eh
Thermal correction to Gibbs Free Energy 0.282601 Eh
Sum of electronic and zero-point Energies -1937.561569 Eh
Sum of electronic and thermal Energies -1937.536113 Eh
Sum of electronic and thermal Enthalpies -1937.535168 Eh
Sum of electronic and thermal Free Energies -1937.622043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1119 -0.7189 0.3832 0.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5726 -161.5142 -152.0099 1.0009 -13.3989 8.8925

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