GENERAL INFO

Title: 000055377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 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: -885.014133304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8909 2.4364 -0.9456 3.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7937 -129.4323 -127.1541 2.9531 -2.9147 -3.6377

JOB |

Energies

Energy Value Units
SCF Done: -885.014047667 Eh
Zero-point correction 0.405885 Eh
Thermal correction to Energy 0.425404 Eh
Thermal correction to Enthalpy 0.426348 Eh
Thermal correction to Gibbs Free Energy 0.356181 Eh
Sum of electronic and zero-point Energies -884.608163 Eh
Sum of electronic and thermal Energies -884.588643 Eh
Sum of electronic and thermal Enthalpies -884.587699 Eh
Sum of electronic and thermal Free Energies -884.657867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9301 -2.5147 0.5316 3.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4127 -125.2934 -131.2430 4.0376 0.6216 2.9741

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