GENERAL INFO

Title: 000165634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -127.157649495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0191 2.0920 0.0000 2.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9399 -24.8739 -26.2991 -1.7983 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -127.157643292 Eh
Zero-point correction 0.017783 Eh
Thermal correction to Energy 0.021228 Eh
Thermal correction to Enthalpy 0.022173 Eh
Thermal correction to Gibbs Free Energy -0.008783 Eh
Sum of electronic and zero-point Energies -127.139860 Eh
Sum of electronic and thermal Energies -127.136415 Eh
Sum of electronic and thermal Enthalpies -127.135471 Eh
Sum of electronic and thermal Free Energies -127.166426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1175 2.0888 0.0000 2.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5611 -25.0134 -26.2991 -3.7674 0.0000 0.0000

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