GENERAL INFO

Title: 000017374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 Cl 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: -911.829849468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4753 -1.9004 0.4270 2.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4669 -85.5029 -88.4464 -0.8682 0.4677 -0.7923

JOB |

Energies

Energy Value Units
SCF Done: -911.829795204 Eh
Zero-point correction 0.133774 Eh
Thermal correction to Energy 0.145274 Eh
Thermal correction to Enthalpy 0.146218 Eh
Thermal correction to Gibbs Free Energy 0.093404 Eh
Sum of electronic and zero-point Energies -911.696022 Eh
Sum of electronic and thermal Energies -911.684521 Eh
Sum of electronic and thermal Enthalpies -911.683577 Eh
Sum of electronic and thermal Free Energies -911.736392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7522 -1.7030 0.0143 2.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0491 -86.1139 -88.6844 -0.4263 0.0590 0.0177

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