GENERAL INFO

Title: 000222456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrClO2
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: -1162.38989007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7052 0.9479 -0.7709 2.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1358 -125.0875 -117.0256 16.4271 -6.8726 -0.0777

JOB |

Energies

Energy Value Units
SCF Done: -1162.38992443 Eh
Zero-point correction 0.199154 Eh
Thermal correction to Energy 0.215703 Eh
Thermal correction to Enthalpy 0.216647 Eh
Thermal correction to Gibbs Free Energy 0.150614 Eh
Sum of electronic and zero-point Energies -1162.190770 Eh
Sum of electronic and thermal Energies -1162.174222 Eh
Sum of electronic and thermal Enthalpies -1162.173278 Eh
Sum of electronic and thermal Free Energies -1162.239310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8971 0.8832 0.1520 2.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1683 -117.9449 -118.9022 -17.9432 2.3171 4.0920

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