GENERAL INFO

Title: 000283123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14BrNO
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: -874.668053537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6531 -6.2244 0.2729 6.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2281 -130.5785 -141.7006 2.5280 0.8448 2.3561

JOB |

Energies

Energy Value Units
SCF Done: -874.668011305 Eh
Zero-point correction 0.275304 Eh
Thermal correction to Energy 0.293263 Eh
Thermal correction to Enthalpy 0.294207 Eh
Thermal correction to Gibbs Free Energy 0.226741 Eh
Sum of electronic and zero-point Energies -874.392707 Eh
Sum of electronic and thermal Energies -874.374748 Eh
Sum of electronic and thermal Enthalpies -874.373804 Eh
Sum of electronic and thermal Free Energies -874.441271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5379 5.7712 -0.1580 6.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1138 -126.6678 -141.6532 2.3133 -0.4461 2.4038

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