GENERAL INFO

Title: 000167612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -825.379214451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4070 -3.8984 0.0575 9.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
10.1663 -101.1612 -106.2837 -0.5765 4.8418 5.4295

JOB |

Energies

Energy Value Units
SCF Done: -825.379167565 Eh
Zero-point correction 0.396010 Eh
Thermal correction to Energy 0.416090 Eh
Thermal correction to Enthalpy 0.417034 Eh
Thermal correction to Gibbs Free Energy 0.348008 Eh
Sum of electronic and zero-point Energies -824.983158 Eh
Sum of electronic and thermal Energies -824.963078 Eh
Sum of electronic and thermal Enthalpies -824.962133 Eh
Sum of electronic and thermal Free Energies -825.031159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2071 -3.5640 0.5372 8.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
6.2068 -99.7853 -108.0597 -2.5545 3.8208 4.5119

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