GENERAL INFO

Title: 000038311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Br 2 N 3
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: -888.311559647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8743 -0.1014 -0.0058 2.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1655 -161.9262 -170.3619 1.1123 1.5039 -17.9866

JOB |

Energies

Energy Value Units
SCF Done: -888.311554915 Eh
Zero-point correction 0.352436 Eh
Thermal correction to Energy 0.375735 Eh
Thermal correction to Enthalpy 0.376679 Eh
Thermal correction to Gibbs Free Energy 0.292230 Eh
Sum of electronic and zero-point Energies -887.959119 Eh
Sum of electronic and thermal Energies -887.935820 Eh
Sum of electronic and thermal Enthalpies -887.934876 Eh
Sum of electronic and thermal Free Energies -888.019325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8694 0.2001 -0.0259 2.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9716 -177.9052 -154.2390 -2.4655 -1.4676 -14.0806

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