GENERAL INFO

Title: 000275897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Br2
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: -642.828166256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5476 -3.8800 -1.3814 4.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0293 -126.9378 -120.3455 2.9522 -6.0658 -6.6255

JOB |

Energies

Energy Value Units
SCF Done: -642.828177815 Eh
Zero-point correction 0.228880 Eh
Thermal correction to Energy 0.243299 Eh
Thermal correction to Enthalpy 0.244243 Eh
Thermal correction to Gibbs Free Energy 0.185568 Eh
Sum of electronic and zero-point Energies -642.599298 Eh
Sum of electronic and thermal Energies -642.584879 Eh
Sum of electronic and thermal Enthalpies -642.583934 Eh
Sum of electronic and thermal Free Energies -642.642610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3445 4.1108 0.4940 4.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3100 -121.7421 -114.1122 -0.6800 4.0176 -5.2265

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