GENERAL INFO

Title: 000066902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 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: -907.321845192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4268 -0.9612 -4.7956 4.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3689 -136.6140 -125.6766 -3.3325 -4.5129 -7.6152

JOB |

Energies

Energy Value Units
SCF Done: -907.321784779 Eh
Zero-point correction 0.435627 Eh
Thermal correction to Energy 0.459347 Eh
Thermal correction to Enthalpy 0.460291 Eh
Thermal correction to Gibbs Free Energy 0.378614 Eh
Sum of electronic and zero-point Energies -906.886158 Eh
Sum of electronic and thermal Energies -906.862438 Eh
Sum of electronic and thermal Enthalpies -906.861494 Eh
Sum of electronic and thermal Free Energies -906.943170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2896 0.9927 4.7997 4.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7739 -137.3872 -126.0019 1.1869 3.6488 -8.7514

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