GENERAL INFO

Title: 000061141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Br 1 O 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: -246.099902051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5959 2.9961 0.3984 3.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4300 -45.9680 -46.8783 -4.4729 2.4495 -0.2427

JOB |

Energies

Energy Value Units
SCF Done: -246.099935809 Eh
Zero-point correction 0.124524 Eh
Thermal correction to Energy 0.132503 Eh
Thermal correction to Enthalpy 0.133447 Eh
Thermal correction to Gibbs Free Energy 0.090048 Eh
Sum of electronic and zero-point Energies -245.975412 Eh
Sum of electronic and thermal Energies -245.967433 Eh
Sum of electronic and thermal Enthalpies -245.966489 Eh
Sum of electronic and thermal Free Energies -246.009888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1166 2.5409 -0.8649 3.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3282 -42.9797 -46.8631 1.0898 2.3984 0.6806

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