GENERAL INFO

Title: 000282433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11BrO
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: -742.038568391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6341 -4.0841 1.9340 4.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5765 -116.7755 -119.8948 -5.4106 3.1891 2.2307

JOB |

Energies

Energy Value Units
SCF Done: -742.038556291 Eh
Zero-point correction 0.223424 Eh
Thermal correction to Energy 0.238646 Eh
Thermal correction to Enthalpy 0.239591 Eh
Thermal correction to Gibbs Free Energy 0.178564 Eh
Sum of electronic and zero-point Energies -741.815133 Eh
Sum of electronic and thermal Energies -741.799910 Eh
Sum of electronic and thermal Enthalpies -741.798966 Eh
Sum of electronic and thermal Free Energies -741.859992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3303 4.3184 0.6351 4.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8026 -113.8048 -117.0409 6.9961 -1.9141 1.2130

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