GENERAL INFO

Title: 000023594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15988
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: -832.098665795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5857 -0.4836 -1.0486 1.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1938 -118.8708 -125.7871 2.1626 -4.4099 1.0372

JOB |

Energies

Energy Value Units
SCF Done: -832.098646614 Eh
Zero-point correction 0.427413 Eh
Thermal correction to Energy 0.451488 Eh
Thermal correction to Enthalpy 0.452432 Eh
Thermal correction to Gibbs Free Energy 0.370773 Eh
Sum of electronic and zero-point Energies -831.671234 Eh
Sum of electronic and thermal Energies -831.647159 Eh
Sum of electronic and thermal Enthalpies -831.646215 Eh
Sum of electronic and thermal Free Energies -831.727873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5855 0.4336 -1.0704 1.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3446 -118.9848 -125.5609 2.3790 4.4012 -1.3375

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