GENERAL INFO

Title: 000150079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 1 Cl 1 N 3 O 3
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: -1210.58101122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5792 -1.1525 2.7000 3.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1495 -120.5635 -113.5768 -16.2653 8.9437 -4.6596

JOB |

Energies

Energy Value Units
SCF Done: -1210.58103672 Eh
Zero-point correction 0.173869 Eh
Thermal correction to Energy 0.192069 Eh
Thermal correction to Enthalpy 0.193013 Eh
Thermal correction to Gibbs Free Energy 0.123974 Eh
Sum of electronic and zero-point Energies -1210.407168 Eh
Sum of electronic and thermal Energies -1210.388968 Eh
Sum of electronic and thermal Enthalpies -1210.388023 Eh
Sum of electronic and thermal Free Energies -1210.457062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2666 -2.1859 2.3145 3.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9220 -114.9535 -117.3548 -19.9220 4.8920 -6.9954

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