GENERAL INFO

Title: 000050711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: -923.353307852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7116 2.3769 -0.8569 4.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7259 -127.2063 -128.7575 1.6024 5.7558 3.9609

JOB |

Energies

Energy Value Units
SCF Done: -923.353198221 Eh
Zero-point correction 0.423182 Eh
Thermal correction to Energy 0.446524 Eh
Thermal correction to Enthalpy 0.447468 Eh
Thermal correction to Gibbs Free Energy 0.369180 Eh
Sum of electronic and zero-point Energies -922.930016 Eh
Sum of electronic and thermal Energies -922.906675 Eh
Sum of electronic and thermal Enthalpies -922.905730 Eh
Sum of electronic and thermal Free Energies -922.984018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5857 -2.6540 -0.5089 4.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5381 -128.1606 -128.1076 -2.3149 -5.0475 -4.0504

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