GENERAL INFO

Title: 000059636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -906.479361722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5855 -3.4034 0.6410 4.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
21.5672 -107.8632 -103.7286 19.6567 10.3628 0.4818

JOB |

Energies

Energy Value Units
SCF Done: -906.479181465 Eh
Zero-point correction 0.515510 Eh
Thermal correction to Energy 0.536011 Eh
Thermal correction to Enthalpy 0.536955 Eh
Thermal correction to Gibbs Free Energy 0.467617 Eh
Sum of electronic and zero-point Energies -905.963671 Eh
Sum of electronic and thermal Energies -905.943170 Eh
Sum of electronic and thermal Enthalpies -905.942226 Eh
Sum of electronic and thermal Free Energies -906.011565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8037 3.4485 0.0672 4.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
22.9701 -108.4051 -104.4790 -15.7375 -9.0564 -0.9588

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