GENERAL INFO

Title: 000278446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5BrO2
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: -318.856669684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0753 2.0890 0.4969 2.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5201 -53.1149 -50.0302 -0.8460 0.5092 -0.6238

JOB |

Energies

Energy Value Units
SCF Done: -318.856673981 Eh
Zero-point correction 0.082765 Eh
Thermal correction to Energy 0.090754 Eh
Thermal correction to Enthalpy 0.091698 Eh
Thermal correction to Gibbs Free Energy 0.047482 Eh
Sum of electronic and zero-point Energies -318.773909 Eh
Sum of electronic and thermal Energies -318.765920 Eh
Sum of electronic and thermal Enthalpies -318.764976 Eh
Sum of electronic and thermal Free Energies -318.809192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1510 -2.0619 0.1970 2.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4381 -52.8769 -49.9498 -1.8497 -0.5652 0.4771

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