GENERAL INFO

Title: 000292790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrClNO
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: -1142.56076221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3101 -1.2984 -0.1039 2.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2605 -119.4249 -125.3224 -0.4889 1.7029 2.6791

JOB |

Energies

Energy Value Units
SCF Done: -1142.56075358 Eh
Zero-point correction 0.211979 Eh
Thermal correction to Energy 0.228813 Eh
Thermal correction to Enthalpy 0.229757 Eh
Thermal correction to Gibbs Free Energy 0.163960 Eh
Sum of electronic and zero-point Energies -1142.348774 Eh
Sum of electronic and thermal Energies -1142.331940 Eh
Sum of electronic and thermal Enthalpies -1142.330996 Eh
Sum of electronic and thermal Free Energies -1142.396793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3618 1.1972 0.1480 2.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2722 -120.7752 -125.1569 2.2181 -1.9814 2.7071

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