GENERAL INFO

Title: 000027767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18358
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: -783.479930304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5777 2.9318 -1.6065 3.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4109 -125.5577 -138.4416 -8.4716 4.9547 6.1708

JOB |

Energies

Energy Value Units
SCF Done: -783.479948006 Eh
Zero-point correction 0.283609 Eh
Thermal correction to Energy 0.300165 Eh
Thermal correction to Enthalpy 0.301110 Eh
Thermal correction to Gibbs Free Energy 0.238501 Eh
Sum of electronic and zero-point Energies -783.196339 Eh
Sum of electronic and thermal Energies -783.179783 Eh
Sum of electronic and thermal Enthalpies -783.178838 Eh
Sum of electronic and thermal Free Energies -783.241447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6421 2.2731 1.2327 3.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0476 -117.5121 -136.5282 7.7520 5.7966 -4.4447

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