GENERAL INFO

Title: 000072115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 Br 2 N 4 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1099.32025036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0484 0.2129 3.5741 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3249 -158.1041 -150.9057 7.9003 0.8696 -2.8754

JOB |

Energies

Energy Value Units
SCF Done: -1099.32037613 Eh
Zero-point correction 0.497998 Eh
Thermal correction to Energy 0.524860 Eh
Thermal correction to Enthalpy 0.525804 Eh
Thermal correction to Gibbs Free Energy 0.435997 Eh
Sum of electronic and zero-point Energies -1098.822378 Eh
Sum of electronic and thermal Energies -1098.795517 Eh
Sum of electronic and thermal Enthalpies -1098.794572 Eh
Sum of electronic and thermal Free Energies -1098.884379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3123 4.3239 3.3897 5.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5580 -156.2215 -150.7357 8.4578 -0.3308 4.1482

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