GENERAL INFO

Title: 000123696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91168
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: -832.125919855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0693 0.0637 -1.0356 1.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5843 -119.6141 -127.4599 3.0252 -0.6813 -2.0486

JOB |

Energies

Energy Value Units
SCF Done: -832.125917375 Eh
Zero-point correction 0.432435 Eh
Thermal correction to Energy 0.454383 Eh
Thermal correction to Enthalpy 0.455327 Eh
Thermal correction to Gibbs Free Energy 0.380433 Eh
Sum of electronic and zero-point Energies -831.693483 Eh
Sum of electronic and thermal Energies -831.671534 Eh
Sum of electronic and thermal Enthalpies -831.670590 Eh
Sum of electronic and thermal Free Energies -831.745484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1136 0.1325 -0.9833 1.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8012 -120.5347 -127.1618 2.0472 0.2143 2.7576

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