GENERAL INFO

Title: 000028375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Br 1 N 2 O 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: -743.228311960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9770 1.9847 3.5409 4.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4855 -112.6019 -118.8943 -0.3488 -3.1958 5.6776

JOB |

Energies

Energy Value Units
SCF Done: -743.228373604 Eh
Zero-point correction 0.324687 Eh
Thermal correction to Energy 0.345390 Eh
Thermal correction to Enthalpy 0.346334 Eh
Thermal correction to Gibbs Free Energy 0.272751 Eh
Sum of electronic and zero-point Energies -742.903687 Eh
Sum of electronic and thermal Energies -742.882983 Eh
Sum of electronic and thermal Enthalpies -742.882039 Eh
Sum of electronic and thermal Free Energies -742.955623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1579 3.4930 1.8778 4.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0443 -108.3806 -121.8821 1.8540 -0.5641 0.1898

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