GENERAL INFO

Title: 000068293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -210.227270859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0069 -1.6050 -0.5821 2.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6640 -47.7461 -48.3917 -2.7134 -1.0588 0.0514

JOB |

Energies

Energy Value Units
SCF Done: -210.227290396 Eh
Zero-point correction 0.148377 Eh
Thermal correction to Energy 0.156682 Eh
Thermal correction to Enthalpy 0.157626 Eh
Thermal correction to Gibbs Free Energy 0.114308 Eh
Sum of electronic and zero-point Energies -210.078913 Eh
Sum of electronic and thermal Energies -210.070609 Eh
Sum of electronic and thermal Enthalpies -210.069665 Eh
Sum of electronic and thermal Free Energies -210.112982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3327 1.1875 0.3019 2.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2383 -46.6419 -48.2774 -0.2563 -0.0836 0.3667

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