GENERAL INFO

Title: 000043348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 5
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: -713.733920587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1972 -2.5453 0.3285 5.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9977 -127.2463 -112.7137 -7.4744 1.4637 1.7409

JOB |

Energies

Energy Value Units
SCF Done: -713.733842929 Eh
Zero-point correction 0.238509 Eh
Thermal correction to Energy 0.255878 Eh
Thermal correction to Enthalpy 0.256822 Eh
Thermal correction to Gibbs Free Energy 0.191857 Eh
Sum of electronic and zero-point Energies -713.495333 Eh
Sum of electronic and thermal Energies -713.477965 Eh
Sum of electronic and thermal Enthalpies -713.477021 Eh
Sum of electronic and thermal Free Energies -713.541986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8311 -4.3347 -0.3652 5.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8434 -122.4519 -112.6318 13.3208 1.7886 -1.0251

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