GENERAL INFO

Title: 000032261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -243.692426381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4886 -2.4240 0.0000 5.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9145 -41.4998 -45.7121 0.2480 0.0009 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -243.692412731 Eh
Zero-point correction 0.077807 Eh
Thermal correction to Energy 0.084921 Eh
Thermal correction to Enthalpy 0.085865 Eh
Thermal correction to Gibbs Free Energy 0.045139 Eh
Sum of electronic and zero-point Energies -243.614606 Eh
Sum of electronic and thermal Energies -243.607491 Eh
Sum of electronic and thermal Enthalpies -243.606547 Eh
Sum of electronic and thermal Free Energies -243.647274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8361 1.6227 0.0000 5.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6019 -39.5044 -45.7116 -5.0709 -0.0014 0.0000

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