GENERAL INFO

Title: 000036936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -286.317603304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7539 1.2999 -0.0868 3.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0128 -56.4388 -59.3440 -1.5438 1.6706 0.1729

JOB |

Energies

Energy Value Units
SCF Done: -286.317576917 Eh
Zero-point correction 0.162155 Eh
Thermal correction to Energy 0.170369 Eh
Thermal correction to Enthalpy 0.171313 Eh
Thermal correction to Gibbs Free Energy 0.127696 Eh
Sum of electronic and zero-point Energies -286.155422 Eh
Sum of electronic and thermal Energies -286.147208 Eh
Sum of electronic and thermal Enthalpies -286.146264 Eh
Sum of electronic and thermal Free Energies -286.189881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8284 -1.1301 -0.0495 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4317 -56.2857 -59.2071 -0.2177 -1.2317 -0.0323

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