GENERAL INFO

Title: 000269170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10BrNO
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: -720.035502675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7519 5.2973 0.1438 6.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7090 -120.2095 -114.7902 10.5229 -7.9587 -0.9687

JOB |

Energies

Energy Value Units
SCF Done: -720.035515400 Eh
Zero-point correction 0.206928 Eh
Thermal correction to Energy 0.221278 Eh
Thermal correction to Enthalpy 0.222222 Eh
Thermal correction to Gibbs Free Energy 0.163809 Eh
Sum of electronic and zero-point Energies -719.828587 Eh
Sum of electronic and thermal Energies -719.814237 Eh
Sum of electronic and thermal Enthalpies -719.813293 Eh
Sum of electronic and thermal Free Energies -719.871707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1914 -2.9219 4.0068 6.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4432 -114.4613 -118.1073 19.2097 -3.5637 4.0308

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