GENERAL INFO

Title: 000027084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18746
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: -923.339249633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7962 3.8234 -0.9627 4.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0041 -122.9528 -130.6986 19.5958 -10.4478 -2.9251

JOB |

Energies

Energy Value Units
SCF Done: -923.339217795 Eh
Zero-point correction 0.422220 Eh
Thermal correction to Energy 0.446272 Eh
Thermal correction to Enthalpy 0.447217 Eh
Thermal correction to Gibbs Free Energy 0.365995 Eh
Sum of electronic and zero-point Energies -922.916997 Eh
Sum of electronic and thermal Energies -922.892945 Eh
Sum of electronic and thermal Enthalpies -922.892001 Eh
Sum of electronic and thermal Free Energies -922.973223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5432 3.5194 1.1884 4.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0197 -131.1677 -128.9149 -12.4289 -14.0454 1.1875

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