GENERAL INFO

Title: 000074336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Br 1 Cl 1 N 2 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: -1041.96991359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1520 -2.8201 -0.3579 3.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4754 -102.5595 -103.9087 -4.7341 -0.5113 -4.3761

JOB |

Energies

Energy Value Units
SCF Done: -1041.96990088 Eh
Zero-point correction 0.138168 Eh
Thermal correction to Energy 0.150913 Eh
Thermal correction to Enthalpy 0.151857 Eh
Thermal correction to Gibbs Free Energy 0.096334 Eh
Sum of electronic and zero-point Energies -1041.831733 Eh
Sum of electronic and thermal Energies -1041.818988 Eh
Sum of electronic and thermal Enthalpies -1041.818044 Eh
Sum of electronic and thermal Free Energies -1041.873567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9318 -2.9016 0.3453 3.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6860 -103.2721 -103.8803 0.3545 0.1958 4.4147

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