GENERAL INFO

Title: 000208469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -962.960612186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9872 -4.0101 -5.5152 12.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4558 -103.8775 -111.4550 5.2679 17.6795 -10.6463

JOB |

Energies

Energy Value Units
SCF Done: -962.960552203 Eh
Zero-point correction 0.465318 Eh
Thermal correction to Energy 0.490646 Eh
Thermal correction to Enthalpy 0.491590 Eh
Thermal correction to Gibbs Free Energy 0.408917 Eh
Sum of electronic and zero-point Energies -962.495234 Eh
Sum of electronic and thermal Energies -962.469906 Eh
Sum of electronic and thermal Enthalpies -962.468962 Eh
Sum of electronic and thermal Free Energies -962.551635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7837 -3.9203 0.9124 11.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1450 -101.1018 -117.7767 6.1305 0.5982 14.4856

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