GENERAL INFO

Title: 000002445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -780.311092348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0385 2.0091 2.8634 4.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1734 -108.6836 -134.2532 1.0649 -0.5619 -6.7335

JOB |

Energies

Energy Value Units
SCF Done: -780.311022605 Eh
Zero-point correction 0.244418 Eh
Thermal correction to Energy 0.260463 Eh
Thermal correction to Enthalpy 0.261408 Eh
Thermal correction to Gibbs Free Energy 0.198279 Eh
Sum of electronic and zero-point Energies -780.066604 Eh
Sum of electronic and thermal Energies -780.050559 Eh
Sum of electronic and thermal Enthalpies -780.049615 Eh
Sum of electronic and thermal Free Energies -780.112743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4201 -3.2202 -2.2901 4.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2971 -133.2169 -110.8144 -5.8655 -3.2904 -10.2443

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