GENERAL INFO

Title: 000256095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Br2N4O
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: -978.306539684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0563 2.8495 -3.0985 5.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2173 -173.8274 -157.4736 -7.1070 4.9176 3.4241

JOB |

Energies

Energy Value Units
SCF Done: -978.306464903 Eh
Zero-point correction 0.322437 Eh
Thermal correction to Energy 0.346106 Eh
Thermal correction to Enthalpy 0.347050 Eh
Thermal correction to Gibbs Free Energy 0.261621 Eh
Sum of electronic and zero-point Energies -977.984028 Eh
Sum of electronic and thermal Energies -977.960359 Eh
Sum of electronic and thermal Enthalpies -977.959415 Eh
Sum of electronic and thermal Free Energies -978.044844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0510 -3.9765 1.3918 5.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9382 -172.4883 -158.0721 15.3530 -3.1570 -5.1058

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