GENERAL INFO

Title: 000011713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Br 1 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: -206.864253830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7129 -1.5712 0.2993 2.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1100 -40.7663 -40.5044 -5.0130 -1.8552 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -206.864299555 Eh
Zero-point correction 0.096843 Eh
Thermal correction to Energy 0.103385 Eh
Thermal correction to Enthalpy 0.104329 Eh
Thermal correction to Gibbs Free Energy 0.065642 Eh
Sum of electronic and zero-point Energies -206.767457 Eh
Sum of electronic and thermal Energies -206.760915 Eh
Sum of electronic and thermal Enthalpies -206.759971 Eh
Sum of electronic and thermal Free Energies -206.798657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5305 2.2484 0.3943 2.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5045 -38.7774 -40.5826 5.9329 0.9741 -1.4800

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