GENERAL INFO

Title: 000044268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28900
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: -783.459412557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6573 1.4402 0.2246 2.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7686 -115.4124 -138.4202 -6.4502 -0.9137 2.3877

JOB |

Energies

Energy Value Units
SCF Done: -783.459388963 Eh
Zero-point correction 0.282308 Eh
Thermal correction to Energy 0.299117 Eh
Thermal correction to Enthalpy 0.300062 Eh
Thermal correction to Gibbs Free Energy 0.237523 Eh
Sum of electronic and zero-point Energies -783.177081 Eh
Sum of electronic and thermal Energies -783.160271 Eh
Sum of electronic and thermal Enthalpies -783.159327 Eh
Sum of electronic and thermal Free Energies -783.221866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8821 1.1431 0.1492 2.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6202 -112.9168 -138.5654 -3.3867 -0.3095 1.5879

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