GENERAL INFO

Title: 000069587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 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: -882.566586875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9582 0.6862 0.0003 5.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8481 -63.1502 -64.2881 1.5347 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -882.566559650 Eh
Zero-point correction 0.079128 Eh
Thermal correction to Energy 0.087489 Eh
Thermal correction to Enthalpy 0.088433 Eh
Thermal correction to Gibbs Free Energy 0.045203 Eh
Sum of electronic and zero-point Energies -882.487432 Eh
Sum of electronic and thermal Energies -882.479071 Eh
Sum of electronic and thermal Enthalpies -882.478126 Eh
Sum of electronic and thermal Free Energies -882.521357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9603 -5.6681 0.0003 5.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3246 -67.3893 -64.2882 -1.3957 0.0001 0.0001

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