GENERAL INFO

Title: 000113274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87677
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: -593.975371723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6532 -0.5871 1.1715 1.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1829 -81.4373 -87.8427 1.4056 -2.2805 -4.1483

JOB |

Energies

Energy Value Units
SCF Done: -593.975329479 Eh
Zero-point correction 0.285584 Eh
Thermal correction to Energy 0.300331 Eh
Thermal correction to Enthalpy 0.301275 Eh
Thermal correction to Gibbs Free Energy 0.243112 Eh
Sum of electronic and zero-point Energies -593.689745 Eh
Sum of electronic and thermal Energies -593.674998 Eh
Sum of electronic and thermal Enthalpies -593.674054 Eh
Sum of electronic and thermal Free Energies -593.732218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6455 0.8716 0.9832 1.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9862 -79.8680 -89.5238 2.0462 2.1817 1.8410

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