GENERAL INFO

Title: 000173918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Br 1 Cl 1 F 1 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: -1183.74824042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0312 1.6568 0.7113 2.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3911 -120.1736 -120.8312 -1.6749 -0.2609 3.2951

JOB |

Energies

Energy Value Units
SCF Done: -1183.74824517 Eh
Zero-point correction 0.211994 Eh
Thermal correction to Energy 0.227943 Eh
Thermal correction to Enthalpy 0.228887 Eh
Thermal correction to Gibbs Free Energy 0.166165 Eh
Sum of electronic and zero-point Energies -1183.536251 Eh
Sum of electronic and thermal Energies -1183.520302 Eh
Sum of electronic and thermal Enthalpies -1183.519358 Eh
Sum of electronic and thermal Free Energies -1183.582080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0510 1.5266 -0.9175 2.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7213 -121.2816 -120.0380 0.9460 0.8461 -3.2123

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