GENERAL INFO

Title: 000102034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 Br 2 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -990.047956617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.4117 0.0012 2.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3372 -163.2076 -173.4064 0.0094 23.6375 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -990.047954794 Eh
Zero-point correction 0.449549 Eh
Thermal correction to Energy 0.474856 Eh
Thermal correction to Enthalpy 0.475800 Eh
Thermal correction to Gibbs Free Energy 0.388470 Eh
Sum of electronic and zero-point Energies -989.598406 Eh
Sum of electronic and thermal Energies -989.573099 Eh
Sum of electronic and thermal Enthalpies -989.572155 Eh
Sum of electronic and thermal Free Energies -989.659485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.4113 -0.0003 2.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2843 -161.4456 -170.4556 -0.0008 -25.1567 -0.0003

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