GENERAL INFO

Title: 000127587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66559
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: -783.473249014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3129 1.0551 -0.3464 2.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4498 -113.7156 -138.5273 6.5046 -1.0522 -1.3650

JOB |

Energies

Energy Value Units
SCF Done: -783.473196667 Eh
Zero-point correction 0.282367 Eh
Thermal correction to Energy 0.299365 Eh
Thermal correction to Enthalpy 0.300309 Eh
Thermal correction to Gibbs Free Energy 0.237428 Eh
Sum of electronic and zero-point Energies -783.190829 Eh
Sum of electronic and thermal Energies -783.173832 Eh
Sum of electronic and thermal Enthalpies -783.172888 Eh
Sum of electronic and thermal Free Energies -783.235769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4252 0.8028 -0.2305 2.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5569 -112.1725 -138.5333 3.7149 -0.7154 -0.5822

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