GENERAL INFO

Title: 000099654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Br 2 N 1
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: -623.186560046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8726 -0.4982 0.1696 1.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6981 -129.9183 -122.5015 2.6112 0.9791 -3.8766

JOB |

Energies

Energy Value Units
SCF Done: -623.186565509 Eh
Zero-point correction 0.254644 Eh
Thermal correction to Energy 0.271005 Eh
Thermal correction to Enthalpy 0.271950 Eh
Thermal correction to Gibbs Free Energy 0.206259 Eh
Sum of electronic and zero-point Energies -622.931921 Eh
Sum of electronic and thermal Energies -622.915560 Eh
Sum of electronic and thermal Enthalpies -622.914616 Eh
Sum of electronic and thermal Free Energies -622.980306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7206 -0.6992 0.1713 1.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7821 -127.6029 -122.2675 5.3655 1.5735 -3.3930

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