GENERAL INFO

Title: 000137057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -247.073366222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9837 0.1041 -1.6219 3.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6014 -50.1221 -52.6245 0.1051 3.8380 -0.1125

JOB |

Energies

Energy Value Units
SCF Done: -247.073404546 Eh
Zero-point correction 0.134099 Eh
Thermal correction to Energy 0.141019 Eh
Thermal correction to Enthalpy 0.141963 Eh
Thermal correction to Gibbs Free Energy 0.101803 Eh
Sum of electronic and zero-point Energies -246.939306 Eh
Sum of electronic and thermal Energies -246.932386 Eh
Sum of electronic and thermal Enthalpies -246.931442 Eh
Sum of electronic and thermal Free Energies -246.971602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2426 -0.0921 1.0112 3.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2771 -50.1359 -51.0475 -0.0434 -1.4916 -0.0558

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