GENERAL INFO

Title: 000080027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Br 1 O 3
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: -391.603747354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7653 -3.9382 0.0007 4.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9809 -54.9517 -52.2306 -2.8536 -0.0009 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -391.603748328 Eh
Zero-point correction 0.042950 Eh
Thermal correction to Energy 0.049763 Eh
Thermal correction to Enthalpy 0.050708 Eh
Thermal correction to Gibbs Free Energy 0.010245 Eh
Sum of electronic and zero-point Energies -391.560799 Eh
Sum of electronic and thermal Energies -391.553985 Eh
Sum of electronic and thermal Enthalpies -391.553041 Eh
Sum of electronic and thermal Free Energies -391.593504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9520 -3.1483 0.0007 4.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0547 -58.1929 -52.2310 -0.7919 -0.0014 -0.0001

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