GENERAL INFO

Title: 000031982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 F 1 N 1 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: -1226.96699749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6516 -4.7585 0.4361 4.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4113 -97.4752 -99.5969 5.3960 -5.7900 2.2306

JOB |

Energies

Energy Value Units
SCF Done: -1226.96701537 Eh
Zero-point correction 0.198112 Eh
Thermal correction to Energy 0.214731 Eh
Thermal correction to Enthalpy 0.215675 Eh
Thermal correction to Gibbs Free Energy 0.152788 Eh
Sum of electronic and zero-point Energies -1226.768904 Eh
Sum of electronic and thermal Energies -1226.752285 Eh
Sum of electronic and thermal Enthalpies -1226.751340 Eh
Sum of electronic and thermal Free Energies -1226.814227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4144 4.5462 1.5545 4.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9462 -94.0851 -99.9387 4.2410 7.3005 0.1797

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