GENERAL INFO

Title: 000285277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N3
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: -634.368928760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7773 1.0428 0.5597 1.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6596 -93.0419 -95.0911 4.4587 7.3176 -0.8771

JOB |

Energies

Energy Value Units
SCF Done: -634.368908430 Eh
Zero-point correction 0.339101 Eh
Thermal correction to Energy 0.354383 Eh
Thermal correction to Enthalpy 0.355328 Eh
Thermal correction to Gibbs Free Energy 0.295881 Eh
Sum of electronic and zero-point Energies -634.029808 Eh
Sum of electronic and thermal Energies -634.014525 Eh
Sum of electronic and thermal Enthalpies -634.013581 Eh
Sum of electronic and thermal Free Energies -634.073028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7152 0.8108 -0.9140 1.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4872 -92.9189 -95.3013 -0.7651 8.4014 0.5461

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