GENERAL INFO

Title: 000018111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -886.246378278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5175 -3.0350 -1.0092 3.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4182 -134.6837 -123.7795 -3.6802 -3.0302 4.4794

JOB |

Energies

Energy Value Units
SCF Done: -886.246394392 Eh
Zero-point correction 0.428277 Eh
Thermal correction to Energy 0.449840 Eh
Thermal correction to Enthalpy 0.450784 Eh
Thermal correction to Gibbs Free Energy 0.377895 Eh
Sum of electronic and zero-point Energies -885.818118 Eh
Sum of electronic and thermal Energies -885.796554 Eh
Sum of electronic and thermal Enthalpies -885.795610 Eh
Sum of electronic and thermal Free Energies -885.868499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4696 2.9997 1.1307 3.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3611 -134.6029 -123.5035 4.3625 3.1752 4.0709

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