GENERAL INFO

Title: 000039899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25950
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: -249.476300068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8631 -0.6508 -0.2306 2.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3200 -55.4323 -54.5632 -1.5282 -0.2693 -0.1902

JOB |

Energies

Energy Value Units
SCF Done: -249.476312468 Eh
Zero-point correction 0.176639 Eh
Thermal correction to Energy 0.186229 Eh
Thermal correction to Enthalpy 0.187173 Eh
Thermal correction to Gibbs Free Energy 0.140405 Eh
Sum of electronic and zero-point Energies -249.299674 Eh
Sum of electronic and thermal Energies -249.290084 Eh
Sum of electronic and thermal Enthalpies -249.289139 Eh
Sum of electronic and thermal Free Energies -249.335907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9092 0.3907 -0.2435 2.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3616 -55.1891 -54.5733 -0.1326 0.1284 0.1586

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