GENERAL INFO

Title: 000154459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Br 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: -666.925595117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1053 -0.0135 1.9155 2.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5507 -95.9044 -120.8569 0.1889 10.7370 -2.0529

JOB |

Energies

Energy Value Units
SCF Done: -666.925569663 Eh
Zero-point correction 0.221622 Eh
Thermal correction to Energy 0.235014 Eh
Thermal correction to Enthalpy 0.235958 Eh
Thermal correction to Gibbs Free Energy 0.179996 Eh
Sum of electronic and zero-point Energies -666.703948 Eh
Sum of electronic and thermal Energies -666.690556 Eh
Sum of electronic and thermal Enthalpies -666.689612 Eh
Sum of electronic and thermal Free Energies -666.745574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2893 -0.0736 1.6909 2.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2705 -95.9244 -118.0678 -0.1280 9.3954 -1.7559

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