GENERAL INFO

Title: 000027729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -755.845816641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2281 1.8554 0.0020 2.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5176 -106.7805 -110.5784 6.1340 4.1942 -1.0242

JOB |

Energies

Energy Value Units
SCF Done: -755.845787941 Eh
Zero-point correction 0.261672 Eh
Thermal correction to Energy 0.280561 Eh
Thermal correction to Enthalpy 0.281506 Eh
Thermal correction to Gibbs Free Energy 0.211801 Eh
Sum of electronic and zero-point Energies -755.584116 Eh
Sum of electronic and thermal Energies -755.565226 Eh
Sum of electronic and thermal Enthalpies -755.564282 Eh
Sum of electronic and thermal Free Energies -755.633987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1969 1.8687 0.1661 2.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5764 -105.7231 -109.9632 -7.7999 2.4126 0.7417

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