GENERAL INFO

Title: 000261778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrClNO
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: -1102.11209098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1424 1.7632 0.0004 4.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6614 -111.6361 -118.2200 13.2448 -0.0101 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -1102.11209943 Eh
Zero-point correction 0.163203 Eh
Thermal correction to Energy 0.177314 Eh
Thermal correction to Enthalpy 0.178258 Eh
Thermal correction to Gibbs Free Energy 0.121083 Eh
Sum of electronic and zero-point Energies -1101.948897 Eh
Sum of electronic and thermal Energies -1101.934785 Eh
Sum of electronic and thermal Enthalpies -1101.933841 Eh
Sum of electronic and thermal Free Energies -1101.991017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3596 -1.1258 -0.0012 4.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6278 -108.2288 -118.2199 -16.1519 0.0053 -0.0086

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