GENERAL INFO

Title: 000192668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 Cl 1 N 1 O 4 P 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: -1477.80439413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3240 4.4543 -4.5757 7.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1000 -97.8835 -122.7559 6.3625 4.9538 1.0534

JOB |

Energies

Energy Value Units
SCF Done: -1477.80432319 Eh
Zero-point correction 0.132682 Eh
Thermal correction to Energy 0.149091 Eh
Thermal correction to Enthalpy 0.150035 Eh
Thermal correction to Gibbs Free Energy 0.086341 Eh
Sum of electronic and zero-point Energies -1477.671641 Eh
Sum of electronic and thermal Energies -1477.655232 Eh
Sum of electronic and thermal Enthalpies -1477.654288 Eh
Sum of electronic and thermal Free Energies -1477.717982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2926 5.3053 -2.2922 7.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1237 -94.6745 -119.4104 -1.8612 6.7702 7.6374

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