GENERAL INFO

Title: 000091298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -593.949534454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2176 4.2959 0.4572 4.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8346 -102.3857 -83.0270 -0.6639 -0.8575 -2.2626

JOB |

Energies

Energy Value Units
SCF Done: -593.949594942 Eh
Zero-point correction 0.283532 Eh
Thermal correction to Energy 0.299162 Eh
Thermal correction to Enthalpy 0.300106 Eh
Thermal correction to Gibbs Free Energy 0.240991 Eh
Sum of electronic and zero-point Energies -593.666063 Eh
Sum of electronic and thermal Energies -593.650433 Eh
Sum of electronic and thermal Enthalpies -593.649489 Eh
Sum of electronic and thermal Free Energies -593.708603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2821 -4.3164 -0.0018 4.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7663 -103.5754 -82.8412 1.0173 -0.0090 -0.0443

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