GENERAL INFO

Title: 000263600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrClN2O2
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: -1119.60175329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7462 0.1505 -0.0702 2.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6175 -111.6119 -110.4101 -3.4901 6.1640 -0.3468

JOB |

Energies

Energy Value Units
SCF Done: -1119.60176326 Eh
Zero-point correction 0.188366 Eh
Thermal correction to Energy 0.204158 Eh
Thermal correction to Enthalpy 0.205103 Eh
Thermal correction to Gibbs Free Energy 0.140781 Eh
Sum of electronic and zero-point Energies -1119.413397 Eh
Sum of electronic and thermal Energies -1119.397605 Eh
Sum of electronic and thermal Enthalpies -1119.396661 Eh
Sum of electronic and thermal Free Energies -1119.460983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7513 -0.0015 0.0122 2.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5627 -109.7538 -111.6471 6.6659 0.0224 0.0099

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