GENERAL INFO

Title: 000027082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18769
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: -923.335868564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7301 1.6993 1.3160 4.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5442 -126.7875 -133.7746 -0.7238 0.9624 -1.4458

JOB |

Energies

Energy Value Units
SCF Done: -923.335841344 Eh
Zero-point correction 0.423217 Eh
Thermal correction to Energy 0.447112 Eh
Thermal correction to Enthalpy 0.448057 Eh
Thermal correction to Gibbs Free Energy 0.368299 Eh
Sum of electronic and zero-point Energies -922.912624 Eh
Sum of electronic and thermal Energies -922.888729 Eh
Sum of electronic and thermal Enthalpies -922.887785 Eh
Sum of electronic and thermal Free Energies -922.967543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5027 -2.3023 0.9795 4.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4379 -126.6220 -133.2185 5.6429 -1.0129 2.5326

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