GENERAL INFO

Title: 000110146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1410.45023791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0319 2.3410 -2.9958 3.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2990 -103.7647 -108.6376 3.2253 -8.7707 0.6562

JOB |

Energies

Energy Value Units
SCF Done: -1410.45020044 Eh
Zero-point correction 0.149513 Eh
Thermal correction to Energy 0.164734 Eh
Thermal correction to Enthalpy 0.165678 Eh
Thermal correction to Gibbs Free Energy 0.104747 Eh
Sum of electronic and zero-point Energies -1410.300687 Eh
Sum of electronic and thermal Energies -1410.285467 Eh
Sum of electronic and thermal Enthalpies -1410.284523 Eh
Sum of electronic and thermal Free Energies -1410.345453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3229 2.6428 -2.7145 3.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1641 -103.6123 -110.0833 5.4011 -8.7740 1.6111

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