GENERAL INFO

Title: 000112128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 3
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: -635.608132041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3578 -1.3376 -1.8277 5.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7797 -100.7213 -94.0079 -10.5175 -8.5913 -5.1087

JOB |

Energies

Energy Value Units
SCF Done: -635.608102146 Eh
Zero-point correction 0.356036 Eh
Thermal correction to Energy 0.375605 Eh
Thermal correction to Enthalpy 0.376549 Eh
Thermal correction to Gibbs Free Energy 0.306436 Eh
Sum of electronic and zero-point Energies -635.252067 Eh
Sum of electronic and thermal Energies -635.232497 Eh
Sum of electronic and thermal Enthalpies -635.231553 Eh
Sum of electronic and thermal Free Energies -635.301666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5424 -0.6404 1.6446 5.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2393 -97.8770 -94.4045 7.1700 -8.5509 4.5625

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