GENERAL INFO

Title: 000208491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 1 O 3
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: -982.806271675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5790 -1.4371 -4.7832 13.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1799 -119.7168 -111.3498 1.6903 19.9769 -7.0233

JOB |

Energies

Energy Value Units
SCF Done: -982.806199640 Eh
Zero-point correction 0.450459 Eh
Thermal correction to Energy 0.476326 Eh
Thermal correction to Enthalpy 0.477270 Eh
Thermal correction to Gibbs Free Energy 0.390847 Eh
Sum of electronic and zero-point Energies -982.355741 Eh
Sum of electronic and thermal Energies -982.329874 Eh
Sum of electronic and thermal Enthalpies -982.328930 Eh
Sum of electronic and thermal Free Energies -982.415352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6328 5.0524 -4.2868 12.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5218 -105.7545 -120.4364 -19.7761 11.9977 0.4938

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