GENERAL INFO

Title: 000127586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66567
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: -783.475337530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8761 -0.4165 -0.0698 2.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6217 -113.2209 -138.5329 -1.9380 -1.6121 1.6604

JOB |

Energies

Energy Value Units
SCF Done: -783.475338176 Eh
Zero-point correction 0.282290 Eh
Thermal correction to Energy 0.299353 Eh
Thermal correction to Enthalpy 0.300297 Eh
Thermal correction to Gibbs Free Energy 0.236983 Eh
Sum of electronic and zero-point Energies -783.193048 Eh
Sum of electronic and thermal Energies -783.175985 Eh
Sum of electronic and thermal Enthalpies -783.175041 Eh
Sum of electronic and thermal Free Energies -783.238355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8960 0.2519 0.0080 2.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9458 -112.9454 -138.5661 0.1995 1.3979 0.9039

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