GENERAL INFO

Title: 000291362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28Br2N2
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: -952.008871926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7300 -5.5557 -0.0464 5.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3707 -173.5523 -169.9303 -1.7449 4.8041 -2.0792

JOB |

Energies

Energy Value Units
SCF Done: -952.008881848 Eh
Zero-point correction 0.440866 Eh
Thermal correction to Energy 0.468640 Eh
Thermal correction to Enthalpy 0.469584 Eh
Thermal correction to Gibbs Free Energy 0.377981 Eh
Sum of electronic and zero-point Energies -951.568016 Eh
Sum of electronic and thermal Energies -951.540242 Eh
Sum of electronic and thermal Enthalpies -951.539298 Eh
Sum of electronic and thermal Free Energies -951.630901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1037 5.4228 -0.1659 5.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4365 -167.2486 -169.4049 -2.9143 -7.0492 1.8448

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