GENERAL INFO

Title: 000200202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -887.434544477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0516 -2.4750 -2.1959 3.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1769 -129.4288 -131.4925 -0.3615 -1.6404 -8.4950

JOB |

Energies

Energy Value Units
SCF Done: -887.434446464 Eh
Zero-point correction 0.445474 Eh
Thermal correction to Energy 0.470395 Eh
Thermal correction to Enthalpy 0.471340 Eh
Thermal correction to Gibbs Free Energy 0.387823 Eh
Sum of electronic and zero-point Energies -886.988973 Eh
Sum of electronic and thermal Energies -886.964051 Eh
Sum of electronic and thermal Enthalpies -886.963107 Eh
Sum of electronic and thermal Free Energies -887.046623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2734 1.0445 3.0570 3.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5123 -122.2224 -137.5713 -0.9613 0.2897 -3.2083

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