GENERAL INFO

Title: 000029211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 2 N 2 O 3
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: -750.547875517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2980 -0.8170 -1.3866 2.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1559 -130.3051 -126.9924 -6.1140 -3.2518 2.0702

JOB |

Energies

Energy Value Units
SCF Done: -750.547886992 Eh
Zero-point correction 0.236333 Eh
Thermal correction to Energy 0.254794 Eh
Thermal correction to Enthalpy 0.255738 Eh
Thermal correction to Gibbs Free Energy 0.184076 Eh
Sum of electronic and zero-point Energies -750.311554 Eh
Sum of electronic and thermal Energies -750.293093 Eh
Sum of electronic and thermal Enthalpies -750.292149 Eh
Sum of electronic and thermal Free Energies -750.363811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3766 2.5376 1.1345 2.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6045 -132.4496 -125.0787 -4.4531 2.1019 -1.8029

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