GENERAL INFO

Title: 000146479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -668.925670805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5533 -3.5471 -0.1187 5.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9039 -98.5539 -95.4967 -4.2287 4.0206 1.4014

JOB |

Energies

Energy Value Units
SCF Done: -668.925722237 Eh
Zero-point correction 0.279751 Eh
Thermal correction to Energy 0.293203 Eh
Thermal correction to Enthalpy 0.294148 Eh
Thermal correction to Gibbs Free Energy 0.237491 Eh
Sum of electronic and zero-point Energies -668.645971 Eh
Sum of electronic and thermal Energies -668.632519 Eh
Sum of electronic and thermal Enthalpies -668.631575 Eh
Sum of electronic and thermal Free Energies -668.688231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5777 -3.4021 -0.9206 5.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2629 -99.1116 -94.9876 -5.7836 2.9201 0.5097

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