GENERAL INFO

Title: 000229364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15Br2N
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: -737.312509727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2703 -2.2268 -1.8452 5.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4020 -126.6174 -146.2208 7.4277 -6.0651 -5.6984

JOB |

Energies

Energy Value Units
SCF Done: -737.312522953 Eh
Zero-point correction 0.268441 Eh
Thermal correction to Energy 0.287663 Eh
Thermal correction to Enthalpy 0.288607 Eh
Thermal correction to Gibbs Free Energy 0.215995 Eh
Sum of electronic and zero-point Energies -737.044082 Eh
Sum of electronic and thermal Energies -737.024860 Eh
Sum of electronic and thermal Enthalpies -737.023916 Eh
Sum of electronic and thermal Free Energies -737.096528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3858 0.5205 -2.6642 5.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2235 -123.1457 -147.5211 4.3913 5.6005 -4.3714

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