GENERAL INFO

Title: 000207550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -906.093907109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1449 1.9594 -0.7196 3.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4874 -133.3121 -129.6501 -7.6473 3.8763 -0.8176

JOB |

Energies

Energy Value Units
SCF Done: -906.093894844 Eh
Zero-point correction 0.414489 Eh
Thermal correction to Energy 0.436636 Eh
Thermal correction to Enthalpy 0.437580 Eh
Thermal correction to Gibbs Free Energy 0.361109 Eh
Sum of electronic and zero-point Energies -905.679406 Eh
Sum of electronic and thermal Energies -905.657259 Eh
Sum of electronic and thermal Enthalpies -905.656315 Eh
Sum of electronic and thermal Free Energies -905.732786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1525 1.9475 -0.7187 3.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2797 -133.3669 -129.7884 -8.6586 1.9863 -0.9158

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