GENERAL INFO

Title: 000006226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -241.039066852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7409 -2.5790 -0.6351 2.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9852 -46.1256 -41.3933 -2.0258 -1.1471 -2.9453

JOB |

Energies

Energy Value Units
SCF Done: -241.039058528 Eh
Zero-point correction 0.037392 Eh
Thermal correction to Energy 0.042906 Eh
Thermal correction to Enthalpy 0.043850 Eh
Thermal correction to Gibbs Free Energy 0.006556 Eh
Sum of electronic and zero-point Energies -241.001667 Eh
Sum of electronic and thermal Energies -240.996153 Eh
Sum of electronic and thermal Enthalpies -240.995209 Eh
Sum of electronic and thermal Free Energies -241.032502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7493 -2.7251 0.0210 6.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0100 -47.4325 -39.9068 1.4425 -0.0422 -0.0311

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