GENERAL INFO

Title: 000061273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 Cl 2 F 3 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: -1464.15234127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.6374 -0.0002 1.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5064 -82.4426 -71.6317 0.0004 -0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1464.15234127 Eh
Zero-point correction 0.042846 Eh
Thermal correction to Energy 0.052367 Eh
Thermal correction to Enthalpy 0.053312 Eh
Thermal correction to Gibbs Free Energy 0.006812 Eh
Sum of electronic and zero-point Energies -1464.109495 Eh
Sum of electronic and thermal Energies -1464.099974 Eh
Sum of electronic and thermal Enthalpies -1464.099030 Eh
Sum of electronic and thermal Free Energies -1464.145529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.6374 0.0002 1.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5064 -83.2480 -71.6317 -0.0006 -0.0002 -0.0003

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