GENERAL INFO

Title: 000012415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12783
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: -210.229044754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6063 -0.7562 0.0727 2.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4929 -47.2556 -48.7098 0.0421 0.1274 -0.0393

JOB |

Energies

Energy Value Units
SCF Done: -210.229048257 Eh
Zero-point correction 0.147538 Eh
Thermal correction to Energy 0.155822 Eh
Thermal correction to Enthalpy 0.156766 Eh
Thermal correction to Gibbs Free Energy 0.114391 Eh
Sum of electronic and zero-point Energies -210.081510 Eh
Sum of electronic and thermal Energies -210.073226 Eh
Sum of electronic and thermal Enthalpies -210.072282 Eh
Sum of electronic and thermal Free Energies -210.114657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6238 0.6968 -0.0022 2.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9398 -47.2475 -48.7082 -0.8360 0.0026 -0.0043

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