GENERAL INFO

Title: 000093170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -783.484151293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5564 2.8821 -1.5938 3.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9095 -124.5547 -139.4431 -7.3440 4.8863 7.7773

JOB |

Energies

Energy Value Units
SCF Done: -783.484111896 Eh
Zero-point correction 0.283847 Eh
Thermal correction to Energy 0.299563 Eh
Thermal correction to Enthalpy 0.300507 Eh
Thermal correction to Gibbs Free Energy 0.239902 Eh
Sum of electronic and zero-point Energies -783.200265 Eh
Sum of electronic and thermal Energies -783.184549 Eh
Sum of electronic and thermal Enthalpies -783.183605 Eh
Sum of electronic and thermal Free Energies -783.244210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5940 2.2157 1.2767 3.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6946 -117.4852 -137.3647 6.7872 6.5747 -5.7044

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