GENERAL INFO

Title: 000101470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Br 2 Cl 1 N 1 O 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: -1075.86469582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3484 0.0002 -0.0004 1.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5275 -121.0129 -121.1408 0.0028 -0.0002 -7.4821

JOB |

Energies

Energy Value Units
SCF Done: -1075.86473108 Eh
Zero-point correction 0.139219 Eh
Thermal correction to Energy 0.153997 Eh
Thermal correction to Enthalpy 0.154941 Eh
Thermal correction to Gibbs Free Energy 0.093269 Eh
Sum of electronic and zero-point Energies -1075.725512 Eh
Sum of electronic and thermal Energies -1075.710734 Eh
Sum of electronic and thermal Enthalpies -1075.709790 Eh
Sum of electronic and thermal Free Energies -1075.771462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3482 -0.0002 0.0003 1.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6984 -115.0062 -127.1448 -0.0024 -0.0016 -4.3761

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