GENERAL INFO

Title: 000289034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14BrN3O
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: -831.811812071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3379 0.8000 -2.5410 4.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3994 -103.3109 -134.9595 -8.7859 12.0637 4.9065

JOB |

Energies

Energy Value Units
SCF Done: -831.811851128 Eh
Zero-point correction 0.262161 Eh
Thermal correction to Energy 0.280131 Eh
Thermal correction to Enthalpy 0.281076 Eh
Thermal correction to Gibbs Free Energy 0.214402 Eh
Sum of electronic and zero-point Energies -831.549690 Eh
Sum of electronic and thermal Energies -831.531720 Eh
Sum of electronic and thermal Enthalpies -831.530775 Eh
Sum of electronic and thermal Free Energies -831.597449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4577 1.0778 -2.2626 4.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0001 -103.1916 -135.3683 -9.4262 13.7314 6.7203

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