GENERAL INFO

Title: 000195073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -962.490735863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9590 3.0451 0.5586 3.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9183 -125.7038 -133.2970 3.1680 -2.5785 -3.4747

JOB |

Energies

Energy Value Units
SCF Done: -962.490754519 Eh
Zero-point correction 0.446174 Eh
Thermal correction to Energy 0.472925 Eh
Thermal correction to Enthalpy 0.473870 Eh
Thermal correction to Gibbs Free Energy 0.381991 Eh
Sum of electronic and zero-point Energies -962.044581 Eh
Sum of electronic and thermal Energies -962.017829 Eh
Sum of electronic and thermal Enthalpies -962.016885 Eh
Sum of electronic and thermal Free Energies -962.108764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6325 2.4789 -1.3020 3.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4060 -123.2932 -134.1991 0.0440 -1.1257 1.5476

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