GENERAL INFO

Title: 000035945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -169.749752922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4719 -0.2976 0.3655 2.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7654 -42.5796 -38.3559 -0.4436 -0.4043 -0.3287

JOB |

Energies

Energy Value Units
SCF Done: -169.749757855 Eh
Zero-point correction 0.097051 Eh
Thermal correction to Energy 0.103632 Eh
Thermal correction to Enthalpy 0.104576 Eh
Thermal correction to Gibbs Free Energy 0.065478 Eh
Sum of electronic and zero-point Energies -169.652707 Eh
Sum of electronic and thermal Energies -169.646126 Eh
Sum of electronic and thermal Enthalpies -169.645182 Eh
Sum of electronic and thermal Free Energies -169.684280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4827 0.4090 0.0095 2.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1322 -40.0350 -40.8142 0.8246 0.5473 -2.1072

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