GENERAL INFO

Title: 000096618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -679.753173484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6878 -0.1650 0.8072 4.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1294 -112.5961 -96.2045 -0.5991 -0.8061 1.0370

JOB |

Energies

Energy Value Units
SCF Done: -679.753091874 Eh
Zero-point correction 0.252695 Eh
Thermal correction to Energy 0.267813 Eh
Thermal correction to Enthalpy 0.268757 Eh
Thermal correction to Gibbs Free Energy 0.206970 Eh
Sum of electronic and zero-point Energies -679.500397 Eh
Sum of electronic and thermal Energies -679.485279 Eh
Sum of electronic and thermal Enthalpies -679.484335 Eh
Sum of electronic and thermal Free Energies -679.546122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6894 -0.1367 0.8013 4.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3171 -112.5624 -96.1603 -0.7630 1.6300 0.1911

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