GENERAL INFO

Title: 000220146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21BrN4
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: -815.442575362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9326 0.9403 4.9462 6.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2707 -132.7595 -133.8530 -0.8799 4.1253 -4.3127

JOB |

Energies

Energy Value Units
SCF Done: -815.442522414 Eh
Zero-point correction 0.338360 Eh
Thermal correction to Energy 0.358880 Eh
Thermal correction to Enthalpy 0.359824 Eh
Thermal correction to Gibbs Free Energy 0.286641 Eh
Sum of electronic and zero-point Energies -815.104163 Eh
Sum of electronic and thermal Energies -815.083642 Eh
Sum of electronic and thermal Enthalpies -815.082698 Eh
Sum of electronic and thermal Free Energies -815.155882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2128 -5.9305 0.8658 6.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8582 -134.5586 -132.5463 -11.4248 1.1713 5.1269

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