GENERAL INFO

Title: 000111368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 2 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: -218.408396759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8879 0.6436 -1.1933 2.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1668 -54.9594 -52.3198 -2.5519 0.4778 -3.2453

JOB |

Energies

Energy Value Units
SCF Done: -218.408384788 Eh
Zero-point correction 0.065548 Eh
Thermal correction to Energy 0.072090 Eh
Thermal correction to Enthalpy 0.073034 Eh
Thermal correction to Gibbs Free Energy 0.031845 Eh
Sum of electronic and zero-point Energies -218.342836 Eh
Sum of electronic and thermal Energies -218.336295 Eh
Sum of electronic and thermal Enthalpies -218.335351 Eh
Sum of electronic and thermal Free Energies -218.376540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6607 0.6064 1.5084 2.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3465 -54.6348 -52.0640 2.6864 -0.8425 4.1829

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