GENERAL INFO

Title: 000023276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -670.101979086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 0.4597 0.2227 0.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2940 -79.2113 -101.1797 5.2252 -0.8620 2.6189

JOB |

Energies

Energy Value Units
SCF Done: -670.101989551 Eh
Zero-point correction 0.297563 Eh
Thermal correction to Energy 0.314194 Eh
Thermal correction to Enthalpy 0.315139 Eh
Thermal correction to Gibbs Free Energy 0.253075 Eh
Sum of electronic and zero-point Energies -669.804427 Eh
Sum of electronic and thermal Energies -669.787795 Eh
Sum of electronic and thermal Enthalpies -669.786851 Eh
Sum of electronic and thermal Free Energies -669.848915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1239 0.4593 0.2184 0.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6495 -78.7126 -101.2180 5.1263 -1.3923 2.1620

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