GENERAL INFO

Title: 000034463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 3 O 2
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: -978.580753664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5388 1.1334 0.2712 2.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5980 -127.0188 -135.3951 -11.7077 -0.2275 -4.6156

JOB |

Energies

Energy Value Units
SCF Done: -978.580664112 Eh
Zero-point correction 0.438882 Eh
Thermal correction to Energy 0.464880 Eh
Thermal correction to Enthalpy 0.465824 Eh
Thermal correction to Gibbs Free Energy 0.377899 Eh
Sum of electronic and zero-point Energies -978.141782 Eh
Sum of electronic and thermal Energies -978.115785 Eh
Sum of electronic and thermal Enthalpies -978.114840 Eh
Sum of electronic and thermal Free Energies -978.202765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4520 1.2993 0.3221 2.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1457 -128.5109 -136.0429 -12.4955 -1.0376 -4.0570

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