GENERAL INFO

Title: 000275889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Br
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: -628.840678800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2483 2.5022 1.2079 2.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6163 -100.4636 -112.8294 0.5483 1.3474 -6.3573

JOB |

Energies

Energy Value Units
SCF Done: -628.840705053 Eh
Zero-point correction 0.214561 Eh
Thermal correction to Energy 0.227492 Eh
Thermal correction to Enthalpy 0.228436 Eh
Thermal correction to Gibbs Free Energy 0.173882 Eh
Sum of electronic and zero-point Energies -628.626144 Eh
Sum of electronic and thermal Energies -628.613213 Eh
Sum of electronic and thermal Enthalpies -628.612269 Eh
Sum of electronic and thermal Free Energies -628.666823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 -2.6694 0.8056 2.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8500 -99.3564 -110.3969 1.1132 -1.9241 7.0575

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