GENERAL INFO

Title: 000039559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -820.374948751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8267 2.5181 1.6439 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6844 -127.5077 -144.4454 -8.6408 -4.9737 -7.9232

JOB |

Energies

Energy Value Units
SCF Done: -820.374815294 Eh
Zero-point correction 0.269119 Eh
Thermal correction to Energy 0.284970 Eh
Thermal correction to Enthalpy 0.285914 Eh
Thermal correction to Gibbs Free Energy 0.224586 Eh
Sum of electronic and zero-point Energies -820.105697 Eh
Sum of electronic and thermal Energies -820.089845 Eh
Sum of electronic and thermal Enthalpies -820.088901 Eh
Sum of electronic and thermal Free Energies -820.150230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7690 1.7190 1.3248 3.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6991 -119.3287 -142.1753 -8.2656 -6.9407 -5.7833

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