GENERAL INFO

Title: 000191968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -394.013237227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2250 -0.3549 -1.2981 1.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1070 -63.4874 -56.5709 -2.4713 4.4148 -4.3217

JOB |

Energies

Energy Value Units
SCF Done: -394.013243936 Eh
Zero-point correction 0.086868 Eh
Thermal correction to Energy 0.095900 Eh
Thermal correction to Enthalpy 0.096845 Eh
Thermal correction to Gibbs Free Energy 0.050874 Eh
Sum of electronic and zero-point Energies -393.926376 Eh
Sum of electronic and thermal Energies -393.917344 Eh
Sum of electronic and thermal Enthalpies -393.916399 Eh
Sum of electronic and thermal Free Energies -393.962370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3635 0.1536 1.3062 1.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4033 -53.9833 -61.0553 7.1906 0.4202 6.8085

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