GENERAL INFO

Title: 000015238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 2 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: -1501.35652202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4369 -1.2387 -0.5920 1.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2681 -120.1809 -96.0378 -2.1892 -7.5916 -2.3042

JOB |

Energies

Energy Value Units
SCF Done: -1501.35654401 Eh
Zero-point correction 0.228337 Eh
Thermal correction to Energy 0.244153 Eh
Thermal correction to Enthalpy 0.245098 Eh
Thermal correction to Gibbs Free Energy 0.181043 Eh
Sum of electronic and zero-point Energies -1501.128207 Eh
Sum of electronic and thermal Energies -1501.112391 Eh
Sum of electronic and thermal Enthalpies -1501.111446 Eh
Sum of electronic and thermal Free Energies -1501.175501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2994 -1.2800 0.5893 1.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9496 -119.4228 -95.4069 2.7839 -6.7632 1.1704

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