GENERAL INFO

Title: 000011553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Br 1 O 2
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: -280.832735007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9049 0.8095 -0.0185 2.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1778 -49.4784 -43.8996 -2.8037 -0.0087 0.0362

JOB |

Energies

Energy Value Units
SCF Done: -280.832719814 Eh
Zero-point correction 0.078713 Eh
Thermal correction to Energy 0.085710 Eh
Thermal correction to Enthalpy 0.086654 Eh
Thermal correction to Gibbs Free Energy 0.045052 Eh
Sum of electronic and zero-point Energies -280.754007 Eh
Sum of electronic and thermal Energies -280.747010 Eh
Sum of electronic and thermal Enthalpies -280.746066 Eh
Sum of electronic and thermal Free Energies -280.787668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8683 -0.8904 0.0236 2.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1431 -49.3402 -43.9016 3.8392 -0.0590 0.1143

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