GENERAL INFO

Title: 000065579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Br 5 O 1
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: -256.739350723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6211 0.0430 2.0822 2.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4614 -94.7647 -99.8120 -0.0859 -2.3474 -0.1121

JOB |

Energies

Energy Value Units
SCF Done: -256.739348628 Eh
Zero-point correction 0.032964 Eh
Thermal correction to Energy 0.044846 Eh
Thermal correction to Enthalpy 0.045790 Eh
Thermal correction to Gibbs Free Energy -0.011137 Eh
Sum of electronic and zero-point Energies -256.706384 Eh
Sum of electronic and thermal Energies -256.694503 Eh
Sum of electronic and thermal Enthalpies -256.693559 Eh
Sum of electronic and thermal Free Energies -256.750485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5405 0.0018 -2.1050 2.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3519 -94.7615 -100.9872 0.0029 2.5517 0.0080

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