GENERAL INFO

Title: 000043582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29169
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: -243.693400652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8239 4.3602 0.0006 4.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6250 -45.6417 -45.8043 1.9610 -0.0002 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -243.693397416 Eh
Zero-point correction 0.077891 Eh
Thermal correction to Energy 0.084869 Eh
Thermal correction to Enthalpy 0.085813 Eh
Thermal correction to Gibbs Free Energy 0.045459 Eh
Sum of electronic and zero-point Energies -243.615506 Eh
Sum of electronic and thermal Energies -243.608528 Eh
Sum of electronic and thermal Enthalpies -243.607584 Eh
Sum of electronic and thermal Free Energies -243.647938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2022 3.8524 0.0006 4.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0890 -46.0328 -45.8048 3.9449 0.0007 0.0011

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