GENERAL INFO

Title: 000059070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 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: -830.956659975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2026 -0.7282 0.6059 0.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9316 -109.1321 -123.6390 -2.5447 1.0189 -3.3293

JOB |

Energies

Energy Value Units
SCF Done: -830.956623527 Eh
Zero-point correction 0.413997 Eh
Thermal correction to Energy 0.433035 Eh
Thermal correction to Enthalpy 0.433979 Eh
Thermal correction to Gibbs Free Energy 0.365822 Eh
Sum of electronic and zero-point Energies -830.542626 Eh
Sum of electronic and thermal Energies -830.523588 Eh
Sum of electronic and thermal Enthalpies -830.522644 Eh
Sum of electronic and thermal Free Energies -830.590801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2010 0.7355 -0.5978 0.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9866 -108.9256 -123.7221 2.4623 -0.8232 -3.2435

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