GENERAL INFO

Title: 000186260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110562
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: -744.232645486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3784 -2.3555 -1.3412 2.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9694 -120.7243 -131.8104 -2.1706 -1.8872 -5.0346

JOB |

Energies

Energy Value Units
SCF Done: -744.232669525 Eh
Zero-point correction 0.255838 Eh
Thermal correction to Energy 0.270903 Eh
Thermal correction to Enthalpy 0.271847 Eh
Thermal correction to Gibbs Free Energy 0.212504 Eh
Sum of electronic and zero-point Energies -743.976832 Eh
Sum of electronic and thermal Energies -743.961767 Eh
Sum of electronic and thermal Enthalpies -743.960823 Eh
Sum of electronic and thermal Free Energies -744.020166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2333 2.4442 1.2087 2.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0038 -115.9375 -131.1030 5.3173 2.7029 -4.1038

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