GENERAL INFO

Title: 000250058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19BrN4O
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: -927.465452619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5337 -0.5174 0.6518 6.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4012 -135.9849 -141.5824 -12.3574 -3.0906 4.7374

JOB |

Energies

Energy Value Units
SCF Done: -927.465463721 Eh
Zero-point correction 0.325857 Eh
Thermal correction to Energy 0.346876 Eh
Thermal correction to Enthalpy 0.347820 Eh
Thermal correction to Gibbs Free Energy 0.271906 Eh
Sum of electronic and zero-point Energies -927.139607 Eh
Sum of electronic and thermal Energies -927.118588 Eh
Sum of electronic and thermal Enthalpies -927.117644 Eh
Sum of electronic and thermal Free Energies -927.193558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4466 1.3076 -0.3381 6.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0156 -130.9175 -142.8037 3.9126 -1.7415 -3.6541

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