GENERAL INFO

Title: 000256528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162698
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: -831.743076080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1809 -4.4726 2.9342 5.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3510 -124.5948 -122.8978 -4.3441 3.5845 -5.0253

JOB |

Energies

Energy Value Units
SCF Done: -831.743079110 Eh
Zero-point correction 0.258706 Eh
Thermal correction to Energy 0.277326 Eh
Thermal correction to Enthalpy 0.278270 Eh
Thermal correction to Gibbs Free Energy 0.208125 Eh
Sum of electronic and zero-point Energies -831.484373 Eh
Sum of electronic and thermal Energies -831.465754 Eh
Sum of electronic and thermal Enthalpies -831.464809 Eh
Sum of electronic and thermal Free Energies -831.534954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1677 5.3482 -0.1101 5.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5164 -117.7503 -127.9062 -2.7953 -0.8749 -3.6858

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