GENERAL INFO

Title: 000271342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Br2N
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: -736.124203316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9088 -0.8320 -0.2720 3.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7740 -140.1439 -130.7171 -3.4263 -4.4516 -6.8738

JOB |

Energies

Energy Value Units
SCF Done: -736.124235155 Eh
Zero-point correction 0.247262 Eh
Thermal correction to Energy 0.265464 Eh
Thermal correction to Enthalpy 0.266408 Eh
Thermal correction to Gibbs Free Energy 0.197943 Eh
Sum of electronic and zero-point Energies -735.876973 Eh
Sum of electronic and thermal Energies -735.858771 Eh
Sum of electronic and thermal Enthalpies -735.857827 Eh
Sum of electronic and thermal Free Energies -735.926292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9361 -0.2450 0.7389 3.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8205 -128.8541 -141.8937 -2.0508 -4.1582 5.6290

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