GENERAL INFO

Title: 000068025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 1 F 1 N 1 O 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: -845.985950643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5453 -0.4589 -0.2182 0.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9902 -61.4779 -54.1151 -7.8981 -3.4776 -4.7249

JOB |

Energies

Energy Value Units
SCF Done: -845.985942818 Eh
Zero-point correction 0.112808 Eh
Thermal correction to Energy 0.121765 Eh
Thermal correction to Enthalpy 0.122709 Eh
Thermal correction to Gibbs Free Energy 0.076665 Eh
Sum of electronic and zero-point Energies -845.873135 Eh
Sum of electronic and thermal Energies -845.864178 Eh
Sum of electronic and thermal Enthalpies -845.863234 Eh
Sum of electronic and thermal Free Energies -845.909278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4498 0.5619 0.1939 0.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9200 -61.2479 -51.7330 9.5281 0.1767 1.0029

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