GENERAL INFO

Title: 000297719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Br2N2O
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: -676.302602651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1763 0.7814 3.9543 4.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8302 -110.4311 -123.6481 9.5609 4.2793 -0.5195

JOB |

Energies

Energy Value Units
SCF Done: -676.302635534 Eh
Zero-point correction 0.236950 Eh
Thermal correction to Energy 0.255390 Eh
Thermal correction to Enthalpy 0.256334 Eh
Thermal correction to Gibbs Free Energy 0.186007 Eh
Sum of electronic and zero-point Energies -676.065685 Eh
Sum of electronic and thermal Energies -676.047245 Eh
Sum of electronic and thermal Enthalpies -676.046301 Eh
Sum of electronic and thermal Free Energies -676.116628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0538 -0.4636 -4.0076 4.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8400 -109.6215 -121.8251 -8.0111 1.3530 2.0281

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