GENERAL INFO

Title: 000111171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -434.430931516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7120 -2.6372 0.6411 2.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7245 -66.8302 -60.6859 4.7742 -0.6081 0.4514

JOB |

Energies

Energy Value Units
SCF Done: -434.430897644 Eh
Zero-point correction 0.139926 Eh
Thermal correction to Energy 0.149818 Eh
Thermal correction to Enthalpy 0.150762 Eh
Thermal correction to Gibbs Free Energy 0.101731 Eh
Sum of electronic and zero-point Energies -434.290971 Eh
Sum of electronic and thermal Energies -434.281080 Eh
Sum of electronic and thermal Enthalpies -434.280136 Eh
Sum of electronic and thermal Free Energies -434.329167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6465 2.2439 0.3640 2.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8815 -69.6649 -60.7576 7.5761 0.9254 -0.5205

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