GENERAL INFO

Title: 000230780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrClO
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: -1011.13703165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4900 0.5327 1.2205 3.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7016 -97.8423 -109.3628 0.8454 -0.6956 -4.7588

JOB |

Energies

Energy Value Units
SCF Done: -1011.13704835 Eh
Zero-point correction 0.184977 Eh
Thermal correction to Energy 0.198680 Eh
Thermal correction to Enthalpy 0.199624 Eh
Thermal correction to Gibbs Free Energy 0.142621 Eh
Sum of electronic and zero-point Energies -1010.952071 Eh
Sum of electronic and thermal Energies -1010.938369 Eh
Sum of electronic and thermal Enthalpies -1010.937425 Eh
Sum of electronic and thermal Free Energies -1010.994427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0944 -1.4787 -1.4805 3.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6533 -98.3656 -109.4496 0.3082 4.0329 -4.3025

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