GENERAL INFO

Title: 000091416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -249.478192633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2253 -2.2981 -0.5609 2.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2397 -56.9302 -54.8120 5.1121 1.5016 -0.0495

JOB |

Energies

Energy Value Units
SCF Done: -249.478186935 Eh
Zero-point correction 0.176222 Eh
Thermal correction to Energy 0.185942 Eh
Thermal correction to Enthalpy 0.186886 Eh
Thermal correction to Gibbs Free Energy 0.139611 Eh
Sum of electronic and zero-point Energies -249.301965 Eh
Sum of electronic and thermal Energies -249.292245 Eh
Sum of electronic and thermal Enthalpies -249.291301 Eh
Sum of electronic and thermal Free Energies -249.338576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9359 1.8033 0.3103 2.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7706 -53.0288 -54.7194 -1.2223 -0.3576 0.7575

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