GENERAL INFO

Title: 000144599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Br 1 Cl 2 N 1 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: -1101.10086590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8438 0.0190 0.0748 0.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4455 -56.9643 -56.0431 -0.8654 -2.2595 1.2202

JOB |

Energies

Energy Value Units
SCF Done: -1101.10081314 Eh
Zero-point correction 0.012718 Eh
Thermal correction to Energy 0.019916 Eh
Thermal correction to Enthalpy 0.020860 Eh
Thermal correction to Gibbs Free Energy -0.020870 Eh
Sum of electronic and zero-point Energies -1101.088095 Eh
Sum of electronic and thermal Energies -1101.080897 Eh
Sum of electronic and thermal Enthalpies -1101.079953 Eh
Sum of electronic and thermal Free Energies -1101.121684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5819 0.3557 0.5027 0.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0823 -57.4145 -58.9618 -1.9370 -0.5896 -0.8315

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