GENERAL INFO

Title: 000119182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 F 1 N 5 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: -1445.71443330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0471 -7.3045 2.8584 7.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4323 -129.2324 -127.7139 5.0008 -11.6791 1.8115

JOB |

Energies

Energy Value Units
SCF Done: -1445.71428593 Eh
Zero-point correction 0.221636 Eh
Thermal correction to Energy 0.239367 Eh
Thermal correction to Enthalpy 0.240312 Eh
Thermal correction to Gibbs Free Energy 0.175407 Eh
Sum of electronic and zero-point Energies -1445.492650 Eh
Sum of electronic and thermal Energies -1445.474918 Eh
Sum of electronic and thermal Enthalpies -1445.473974 Eh
Sum of electronic and thermal Free Energies -1445.538879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4856 -7.0004 2.7265 7.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4251 -126.6623 -127.8782 -1.6410 -10.7118 3.2863

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