GENERAL INFO

Title: 000052016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -907.667917155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.7729 -3.8234 -1.3230 18.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8737 -105.8014 -117.1762 -14.9348 1.4146 -1.9225

JOB |

Energies

Energy Value Units
SCF Done: -907.667820680 Eh
Zero-point correction 0.448723 Eh
Thermal correction to Energy 0.472162 Eh
Thermal correction to Enthalpy 0.473106 Eh
Thermal correction to Gibbs Free Energy 0.392931 Eh
Sum of electronic and zero-point Energies -907.219097 Eh
Sum of electronic and thermal Energies -907.195659 Eh
Sum of electronic and thermal Enthalpies -907.194715 Eh
Sum of electronic and thermal Free Energies -907.274889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.6539 -0.3763 0.9120 16.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7982 -109.4296 -115.8552 -4.1695 2.5816 3.4487

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