GENERAL INFO

Title: 000274359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Br
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: -631.189127382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9220 1.2819 0.5244 2.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3170 -114.9444 -98.7016 -5.5742 0.1108 0.7725

JOB |

Energies

Energy Value Units
SCF Done: -631.189059081 Eh
Zero-point correction 0.256416 Eh
Thermal correction to Energy 0.271772 Eh
Thermal correction to Enthalpy 0.272716 Eh
Thermal correction to Gibbs Free Energy 0.212095 Eh
Sum of electronic and zero-point Energies -630.932643 Eh
Sum of electronic and thermal Energies -630.917287 Eh
Sum of electronic and thermal Enthalpies -630.916343 Eh
Sum of electronic and thermal Free Energies -630.976964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3167 0.1585 0.4740 2.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0691 -107.3916 -98.6908 -6.3569 1.1269 0.9764

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