GENERAL INFO

Title: 000142395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -476.829333982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5340 0.9480 0.0491 3.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9580 -76.6512 -84.8092 4.3086 -0.6267 -0.8394

JOB |

Energies

Energy Value Units
SCF Done: -476.829284823 Eh
Zero-point correction 0.203675 Eh
Thermal correction to Energy 0.216553 Eh
Thermal correction to Enthalpy 0.217497 Eh
Thermal correction to Gibbs Free Energy 0.161818 Eh
Sum of electronic and zero-point Energies -476.625610 Eh
Sum of electronic and thermal Energies -476.612732 Eh
Sum of electronic and thermal Enthalpies -476.611788 Eh
Sum of electronic and thermal Free Energies -476.667467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5007 -1.0661 0.0031 3.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7735 -76.4550 -84.8865 -4.7793 0.0010 0.0231

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