GENERAL INFO

Title: 000047575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31252
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: -923.287901908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3853 -0.5745 -1.0164 1.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0286 -120.1240 -126.9456 -2.9764 3.0880 -0.2885

JOB |

Energies

Energy Value Units
SCF Done: -923.287918610 Eh
Zero-point correction 0.422777 Eh
Thermal correction to Energy 0.446149 Eh
Thermal correction to Enthalpy 0.447093 Eh
Thermal correction to Gibbs Free Energy 0.366462 Eh
Sum of electronic and zero-point Energies -922.865141 Eh
Sum of electronic and thermal Energies -922.841770 Eh
Sum of electronic and thermal Enthalpies -922.840826 Eh
Sum of electronic and thermal Free Energies -922.921456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3904 -0.5922 1.0041 1.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1363 -120.2036 -127.0300 3.1146 2.8789 0.4034

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