GENERAL INFO

Title: 000248123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15BrN6O2
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: -1071.59803202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7249 0.5739 -3.7429 6.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3674 -153.2512 -150.0468 3.6420 -12.1624 1.8087

JOB |

Energies

Energy Value Units
SCF Done: -1071.59803011 Eh
Zero-point correction 0.290527 Eh
Thermal correction to Energy 0.313317 Eh
Thermal correction to Enthalpy 0.314262 Eh
Thermal correction to Gibbs Free Energy 0.235055 Eh
Sum of electronic and zero-point Energies -1071.307504 Eh
Sum of electronic and thermal Energies -1071.284713 Eh
Sum of electronic and thermal Enthalpies -1071.283769 Eh
Sum of electronic and thermal Free Energies -1071.362975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2805 5.3653 -0.0104 6.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4761 -138.2933 -151.9080 8.1660 0.0376 -0.0298

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