GENERAL INFO

Title: 000040393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25731
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: -923.277100092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1941 0.6306 0.4405 0.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3231 -121.2719 -126.9933 1.4356 2.5228 -0.5920

JOB |

Energies

Energy Value Units
SCF Done: -923.277103990 Eh
Zero-point correction 0.421650 Eh
Thermal correction to Energy 0.445147 Eh
Thermal correction to Enthalpy 0.446092 Eh
Thermal correction to Gibbs Free Energy 0.364335 Eh
Sum of electronic and zero-point Energies -922.855454 Eh
Sum of electronic and thermal Energies -922.831957 Eh
Sum of electronic and thermal Enthalpies -922.831012 Eh
Sum of electronic and thermal Free Energies -922.912769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2461 -0.5798 0.4823 0.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9790 -121.3749 -127.3232 1.2944 -2.4690 0.2786

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