GENERAL INFO

Title: 000097603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Br 1
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: -744.232569236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2418 0.7466 0.0120 2.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0804 -106.6514 -133.5861 7.0293 -0.0526 -0.0201

JOB |

Energies

Energy Value Units
SCF Done: -744.232475324 Eh
Zero-point correction 0.254758 Eh
Thermal correction to Energy 0.270419 Eh
Thermal correction to Enthalpy 0.271363 Eh
Thermal correction to Gibbs Free Energy 0.210852 Eh
Sum of electronic and zero-point Energies -743.977717 Eh
Sum of electronic and thermal Energies -743.962056 Eh
Sum of electronic and thermal Enthalpies -743.961112 Eh
Sum of electronic and thermal Free Energies -744.021623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3036 0.5215 0.0009 2.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1092 -105.2228 -133.5841 -4.6917 0.0099 0.0035

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