GENERAL INFO

Title: 000260329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrClNO
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: -1180.63417861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5013 1.8288 -0.0014 3.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1378 -125.0129 -130.2568 5.4462 -0.0038 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1180.63416491 Eh
Zero-point correction 0.218326 Eh
Thermal correction to Energy 0.234448 Eh
Thermal correction to Enthalpy 0.235392 Eh
Thermal correction to Gibbs Free Energy 0.172863 Eh
Sum of electronic and zero-point Energies -1180.415839 Eh
Sum of electronic and thermal Energies -1180.399717 Eh
Sum of electronic and thermal Enthalpies -1180.398773 Eh
Sum of electronic and thermal Free Energies -1180.461302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6578 1.5932 0.0000 3.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9536 -126.2187 -130.2564 6.1595 -0.0003 0.0000

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