GENERAL INFO

Title: 000280284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Br2NO3
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: -772.502597825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3666 -0.4732 -0.3480 2.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1065 -116.7606 -127.5481 2.1930 7.7980 -6.7365

JOB |

Energies

Energy Value Units
SCF Done: -772.502612892 Eh
Zero-point correction 0.249894 Eh
Thermal correction to Energy 0.270800 Eh
Thermal correction to Enthalpy 0.271745 Eh
Thermal correction to Gibbs Free Energy 0.197625 Eh
Sum of electronic and zero-point Energies -772.252719 Eh
Sum of electronic and thermal Energies -772.231812 Eh
Sum of electronic and thermal Enthalpies -772.230868 Eh
Sum of electronic and thermal Free Energies -772.304988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2984 -0.7241 0.3706 2.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5695 -117.9110 -126.7286 -0.8593 6.2048 8.1307

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