GENERAL INFO

Title: 000138388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -821.442023804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0483 1.8848 3.8961 4.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3073 -120.9827 -151.0989 -0.0802 -0.1496 1.7751

JOB |

Energies

Energy Value Units
SCF Done: -821.441992697 Eh
Zero-point correction 0.285139 Eh
Thermal correction to Energy 0.303090 Eh
Thermal correction to Enthalpy 0.304034 Eh
Thermal correction to Gibbs Free Energy 0.236236 Eh
Sum of electronic and zero-point Energies -821.156853 Eh
Sum of electronic and thermal Energies -821.138903 Eh
Sum of electronic and thermal Enthalpies -821.137959 Eh
Sum of electronic and thermal Free Energies -821.205757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -2.4116 -3.5938 4.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3114 -120.1033 -148.1935 -0.1422 -0.0224 -0.7958

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