GENERAL INFO

Title: 000198650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Br 2 Cl 1 F 3 N 2
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: -1240.27148550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9053 1.3233 0.0033 1.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5947 -114.0621 -123.5741 5.7596 0.0076 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1240.27149583 Eh
Zero-point correction 0.116200 Eh
Thermal correction to Energy 0.131640 Eh
Thermal correction to Enthalpy 0.132585 Eh
Thermal correction to Gibbs Free Energy 0.071312 Eh
Sum of electronic and zero-point Energies -1240.155296 Eh
Sum of electronic and thermal Energies -1240.139855 Eh
Sum of electronic and thermal Enthalpies -1240.138911 Eh
Sum of electronic and thermal Free Energies -1240.200184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0862 -1.1790 -0.0032 1.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9913 -114.0438 -123.5740 -4.2027 -0.0129 0.0011

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