GENERAL INFO

Title: 000190279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 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: -627.665827455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5559 -1.7722 -0.0002 2.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1402 -94.3092 -114.2290 -6.9910 0.0007 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -627.665835917 Eh
Zero-point correction 0.193104 Eh
Thermal correction to Energy 0.205178 Eh
Thermal correction to Enthalpy 0.206122 Eh
Thermal correction to Gibbs Free Energy 0.153924 Eh
Sum of electronic and zero-point Energies -627.472732 Eh
Sum of electronic and thermal Energies -627.460658 Eh
Sum of electronic and thermal Enthalpies -627.459714 Eh
Sum of electronic and thermal Free Energies -627.511912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1401 0.9900 0.0002 2.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6844 -89.3415 -114.2298 1.9010 -0.0010 0.0004

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