GENERAL INFO

Title: 000064210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -887.854693363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9890 -0.0520 2.7534 12.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3916 -115.8190 -117.6780 4.5282 1.3845 1.4932

JOB |

Energies

Energy Value Units
SCF Done: -887.854698925 Eh
Zero-point correction 0.471231 Eh
Thermal correction to Energy 0.490058 Eh
Thermal correction to Enthalpy 0.491002 Eh
Thermal correction to Gibbs Free Energy 0.425045 Eh
Sum of electronic and zero-point Energies -887.383468 Eh
Sum of electronic and thermal Energies -887.364641 Eh
Sum of electronic and thermal Enthalpies -887.363697 Eh
Sum of electronic and thermal Free Energies -887.429654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6197 0.0649 -2.9652 11.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1718 -115.8089 -117.4708 -4.9001 1.9069 -1.5862

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