GENERAL INFO

Title: 000282417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11Br
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: -704.962254357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7179 -1.2178 -1.0699 1.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1391 -105.9596 -125.9370 -0.4767 3.3601 -3.4128

JOB |

Energies

Energy Value Units
SCF Done: -704.962302826 Eh
Zero-point correction 0.226865 Eh
Thermal correction to Energy 0.240680 Eh
Thermal correction to Enthalpy 0.241625 Eh
Thermal correction to Gibbs Free Energy 0.185925 Eh
Sum of electronic and zero-point Energies -704.735437 Eh
Sum of electronic and thermal Energies -704.721622 Eh
Sum of electronic and thermal Enthalpies -704.720678 Eh
Sum of electronic and thermal Free Energies -704.776378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5373 1.4898 0.7967 1.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5612 -106.5357 -123.1741 -1.5818 -4.5280 -5.9899

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