GENERAL INFO

Title: 000042003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Br 1 N 3 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: -758.041882596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3940 0.3258 1.6542 4.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9217 -120.7337 -127.7876 -18.9244 5.5491 7.1591

JOB |

Energies

Energy Value Units
SCF Done: -758.041900812 Eh
Zero-point correction 0.290163 Eh
Thermal correction to Energy 0.309900 Eh
Thermal correction to Enthalpy 0.310844 Eh
Thermal correction to Gibbs Free Energy 0.240325 Eh
Sum of electronic and zero-point Energies -757.751738 Eh
Sum of electronic and thermal Energies -757.732001 Eh
Sum of electronic and thermal Enthalpies -757.731057 Eh
Sum of electronic and thermal Free Energies -757.801576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2680 -0.9227 -1.7574 4.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1883 -134.4893 -123.6180 14.9828 1.1294 6.3537

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