GENERAL INFO

Title: 000102040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82337
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: -990.055128585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -6.0520 0.0013 6.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6535 -181.1077 -178.0423 -0.0018 -5.8466 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -990.055025213 Eh
Zero-point correction 0.449836 Eh
Thermal correction to Energy 0.476166 Eh
Thermal correction to Enthalpy 0.477111 Eh
Thermal correction to Gibbs Free Energy 0.384452 Eh
Sum of electronic and zero-point Energies -989.605189 Eh
Sum of electronic and thermal Energies -989.578859 Eh
Sum of electronic and thermal Enthalpies -989.577915 Eh
Sum of electronic and thermal Free Energies -989.670573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 6.0520 -0.0001 6.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2798 -170.6510 -177.4175 -0.0007 4.6406 0.0002

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