GENERAL INFO

Title: 000269136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14BrNO
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: -722.429088367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6575 1.0360 -2.9213 3.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7102 -111.2480 -112.3897 -10.0794 -21.9943 1.6769

JOB |

Energies

Energy Value Units
SCF Done: -722.429103327 Eh
Zero-point correction 0.249277 Eh
Thermal correction to Energy 0.265370 Eh
Thermal correction to Enthalpy 0.266314 Eh
Thermal correction to Gibbs Free Energy 0.201595 Eh
Sum of electronic and zero-point Energies -722.179826 Eh
Sum of electronic and thermal Energies -722.163734 Eh
Sum of electronic and thermal Enthalpies -722.162790 Eh
Sum of electronic and thermal Free Energies -722.227509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4151 -1.0778 3.0318 3.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3974 -105.8377 -112.7366 19.4836 -14.0933 -1.4522

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