GENERAL INFO

Title: 000292152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17Br
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: -936.863945364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0769 1.6684 0.0002 1.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4328 -149.4214 -139.4592 -0.3014 -0.0060 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -936.863956680 Eh
Zero-point correction 0.325446 Eh
Thermal correction to Energy 0.343678 Eh
Thermal correction to Enthalpy 0.344622 Eh
Thermal correction to Gibbs Free Energy 0.277200 Eh
Sum of electronic and zero-point Energies -936.538510 Eh
Sum of electronic and thermal Energies -936.520279 Eh
Sum of electronic and thermal Enthalpies -936.519335 Eh
Sum of electronic and thermal Free Energies -936.586756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6701 -0.0083 0.0002 1.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8802 -141.4218 -139.4591 -0.0973 0.0077 -0.0056

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