GENERAL INFO

Title: 000040843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -592.790984986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2437 0.6697 1.8807 2.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6471 -84.6223 -83.6762 -1.4148 -4.2351 5.0303

JOB |

Energies

Energy Value Units
SCF Done: -592.791003616 Eh
Zero-point correction 0.261994 Eh
Thermal correction to Energy 0.277697 Eh
Thermal correction to Enthalpy 0.278641 Eh
Thermal correction to Gibbs Free Energy 0.218164 Eh
Sum of electronic and zero-point Energies -592.529010 Eh
Sum of electronic and thermal Energies -592.513307 Eh
Sum of electronic and thermal Enthalpies -592.512363 Eh
Sum of electronic and thermal Free Energies -592.572840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2801 1.8616 0.7075 2.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5100 -79.1387 -89.3974 -3.6172 -1.3659 -0.6124

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