GENERAL INFO

Title: 000222283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br4
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: -592.255577200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 -1.5018 -0.0040 1.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1377 -161.8507 -126.6027 -0.0378 -5.1879 -0.0519

JOB |

Energies

Energy Value Units
SCF Done: -592.255579340 Eh
Zero-point correction 0.193872 Eh
Thermal correction to Energy 0.211826 Eh
Thermal correction to Enthalpy 0.212770 Eh
Thermal correction to Gibbs Free Energy 0.141093 Eh
Sum of electronic and zero-point Energies -592.061707 Eh
Sum of electronic and thermal Energies -592.043753 Eh
Sum of electronic and thermal Enthalpies -592.042809 Eh
Sum of electronic and thermal Free Energies -592.114486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.5026 0.0002 1.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7711 -161.5445 -125.9679 -0.0001 -3.0057 -0.0010

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