GENERAL INFO

Title: 000015489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12397
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: -887.413607780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0667 -3.6034 -1.0271 3.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3892 -132.1850 -128.6581 2.0958 1.6136 -4.1439

JOB |

Energies

Energy Value Units
SCF Done: -887.413638422 Eh
Zero-point correction 0.446472 Eh
Thermal correction to Energy 0.469919 Eh
Thermal correction to Enthalpy 0.470863 Eh
Thermal correction to Gibbs Free Energy 0.392993 Eh
Sum of electronic and zero-point Energies -886.967167 Eh
Sum of electronic and thermal Energies -886.943720 Eh
Sum of electronic and thermal Enthalpies -886.942776 Eh
Sum of electronic and thermal Free Energies -887.020646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1202 3.6267 0.9376 3.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5029 -132.5556 -128.4555 -2.7033 -1.8043 -4.1067

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