GENERAL INFO

Title: 000144880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 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: -165.168232396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5084 1.2112 0.0015 1.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3835 -28.7829 -33.4526 -1.4036 0.0037 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -165.168219673 Eh
Zero-point correction 0.022631 Eh
Thermal correction to Energy 0.026979 Eh
Thermal correction to Enthalpy 0.027923 Eh
Thermal correction to Gibbs Free Energy -0.005810 Eh
Sum of electronic and zero-point Energies -165.145589 Eh
Sum of electronic and thermal Energies -165.141241 Eh
Sum of electronic and thermal Enthalpies -165.140296 Eh
Sum of electronic and thermal Free Energies -165.174029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3642 1.2620 0.0023 1.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7411 -28.9164 -33.4526 -3.2857 -0.0003 0.0049

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