GENERAL INFO

Title: 000027721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Br 1 N 3 O 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: -872.422011833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6736 -2.6140 -0.9586 2.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8930 -131.0126 -126.4950 10.3615 -0.9083 -0.9665

JOB |

Energies

Energy Value Units
SCF Done: -872.422110722 Eh
Zero-point correction 0.327544 Eh
Thermal correction to Energy 0.347256 Eh
Thermal correction to Enthalpy 0.348201 Eh
Thermal correction to Gibbs Free Energy 0.278229 Eh
Sum of electronic and zero-point Energies -872.094567 Eh
Sum of electronic and thermal Energies -872.074854 Eh
Sum of electronic and thermal Enthalpies -872.073910 Eh
Sum of electronic and thermal Free Energies -872.143882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0451 -2.2911 -1.3648 2.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5390 -131.4451 -127.2896 11.7140 4.6413 -3.3028

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