GENERAL INFO

Title: 000101060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81051
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: -434.399265782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0505 1.5144 3.7453 4.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7733 -60.7264 -68.7563 -3.3770 1.6447 5.3921

JOB |

Energies

Energy Value Units
SCF Done: -434.399268998 Eh
Zero-point correction 0.135324 Eh
Thermal correction to Energy 0.147027 Eh
Thermal correction to Enthalpy 0.147971 Eh
Thermal correction to Gibbs Free Energy 0.095244 Eh
Sum of electronic and zero-point Energies -434.263945 Eh
Sum of electronic and thermal Energies -434.252242 Eh
Sum of electronic and thermal Enthalpies -434.251298 Eh
Sum of electronic and thermal Free Energies -434.304025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4200 -2.1140 3.7472 4.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8814 -63.4452 -61.1621 -8.7869 4.5549 6.0130

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