GENERAL INFO

Title: 000182477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -1103.30114603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2926 1.9578 -1.2319 3.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6601 -113.2903 -113.4506 -8.9122 8.0237 0.1767

JOB |

Energies

Energy Value Units
SCF Done: -1103.30118108 Eh
Zero-point correction 0.184804 Eh
Thermal correction to Energy 0.199671 Eh
Thermal correction to Enthalpy 0.200615 Eh
Thermal correction to Gibbs Free Energy 0.140673 Eh
Sum of electronic and zero-point Energies -1103.116377 Eh
Sum of electronic and thermal Energies -1103.101510 Eh
Sum of electronic and thermal Enthalpies -1103.100566 Eh
Sum of electronic and thermal Free Energies -1103.160508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3517 2.1249 0.7478 3.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4957 -110.3799 -114.6313 11.1314 6.0242 -0.6820

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