GENERAL INFO

Title: 000287338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11Br
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: -248.251452093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1764 -1.2290 -0.4398 2.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4136 -54.6022 -51.3872 0.8318 0.9074 0.1218

JOB |

Energies

Energy Value Units
SCF Done: -248.251480257 Eh
Zero-point correction 0.152881 Eh
Thermal correction to Energy 0.162152 Eh
Thermal correction to Enthalpy 0.163096 Eh
Thermal correction to Gibbs Free Energy 0.116559 Eh
Sum of electronic and zero-point Energies -248.098599 Eh
Sum of electronic and thermal Energies -248.089329 Eh
Sum of electronic and thermal Enthalpies -248.088384 Eh
Sum of electronic and thermal Free Energies -248.134921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3437 0.9428 0.2404 2.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2670 -54.0491 -51.3814 1.6433 -0.0436 0.6254

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