GENERAL INFO

Title: 000138686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Br 1 O 2
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: -318.848091579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3163 -1.1702 -0.0005 1.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5022 -53.1721 -50.8904 -2.3340 0.0015 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -318.848070327 Eh
Zero-point correction 0.082680 Eh
Thermal correction to Energy 0.090930 Eh
Thermal correction to Enthalpy 0.091874 Eh
Thermal correction to Gibbs Free Energy 0.047785 Eh
Sum of electronic and zero-point Energies -318.765390 Eh
Sum of electronic and thermal Energies -318.757140 Eh
Sum of electronic and thermal Enthalpies -318.756196 Eh
Sum of electronic and thermal Free Energies -318.800286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2619 -1.2287 0.0000 1.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7750 -53.1246 -50.8902 -4.1532 0.0005 -0.0001

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