GENERAL INFO

Title: 000011974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Br 2 N 4 O 2
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: -1053.45968853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 0.8584 -0.0043 0.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8887 -141.0541 -170.6369 -0.1271 -54.0080 0.4152

JOB |

Energies

Energy Value Units
SCF Done: -1053.45978318 Eh
Zero-point correction 0.325950 Eh
Thermal correction to Energy 0.351236 Eh
Thermal correction to Enthalpy 0.352180 Eh
Thermal correction to Gibbs Free Energy 0.265201 Eh
Sum of electronic and zero-point Energies -1053.133833 Eh
Sum of electronic and thermal Energies -1053.108547 Eh
Sum of electronic and thermal Enthalpies -1053.107603 Eh
Sum of electronic and thermal Free Energies -1053.194582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 0.0002 0.8587 0.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4120 -143.1068 -140.7037 51.4586 -0.0952 0.0189

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