GENERAL INFO

Title: 000127598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -749.825454578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7971 0.1038 0.4323 2.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9877 -102.6551 -112.0026 8.5129 0.6522 -3.2697

JOB |

Energies

Energy Value Units
SCF Done: -749.825521002 Eh
Zero-point correction 0.380315 Eh
Thermal correction to Energy 0.398486 Eh
Thermal correction to Enthalpy 0.399430 Eh
Thermal correction to Gibbs Free Energy 0.334143 Eh
Sum of electronic and zero-point Energies -749.445206 Eh
Sum of electronic and thermal Energies -749.427035 Eh
Sum of electronic and thermal Enthalpies -749.426091 Eh
Sum of electronic and thermal Free Energies -749.491378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7355 -0.6068 -0.4178 2.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3823 -106.1488 -111.7968 -9.9220 0.2193 -3.4932

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