GENERAL INFO

Title: 000007498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -283.946324724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3098 0.0000 -1.6369 2.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8730 -50.9282 -59.3647 0.0000 -6.2991 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -283.946335836 Eh
Zero-point correction 0.117054 Eh
Thermal correction to Energy 0.124276 Eh
Thermal correction to Enthalpy 0.125220 Eh
Thermal correction to Gibbs Free Energy 0.083251 Eh
Sum of electronic and zero-point Energies -283.829282 Eh
Sum of electronic and thermal Energies -283.822060 Eh
Sum of electronic and thermal Enthalpies -283.821115 Eh
Sum of electronic and thermal Free Energies -283.863085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5115 0.0000 1.3064 2.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9485 -50.9281 -57.3350 0.0000 4.2128 0.0000

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