GENERAL INFO

Title: 000209414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -832.127761615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1643 0.0274 -0.5759 0.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9085 -118.1011 -122.1097 1.0763 1.0389 0.8730

JOB |

Energies

Energy Value Units
SCF Done: -832.127729169 Eh
Zero-point correction 0.433338 Eh
Thermal correction to Energy 0.454827 Eh
Thermal correction to Enthalpy 0.455771 Eh
Thermal correction to Gibbs Free Energy 0.379122 Eh
Sum of electronic and zero-point Energies -831.694391 Eh
Sum of electronic and thermal Energies -831.672902 Eh
Sum of electronic and thermal Enthalpies -831.671958 Eh
Sum of electronic and thermal Free Energies -831.748607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2226 0.1441 0.5377 0.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3881 -118.5537 -121.2885 -0.4802 0.5595 -2.1990

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