GENERAL INFO

Title: 000064410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -810.090441448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0849 -1.4772 -0.2946 1.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5985 -117.4522 -113.3172 1.9978 3.7488 0.9319

JOB |

Energies

Energy Value Units
SCF Done: -810.090414843 Eh
Zero-point correction 0.420619 Eh
Thermal correction to Energy 0.437881 Eh
Thermal correction to Enthalpy 0.438825 Eh
Thermal correction to Gibbs Free Energy 0.376392 Eh
Sum of electronic and zero-point Energies -809.669795 Eh
Sum of electronic and thermal Energies -809.652534 Eh
Sum of electronic and thermal Enthalpies -809.651590 Eh
Sum of electronic and thermal Free Energies -809.714022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1096 1.4103 -0.5254 1.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4102 -117.4761 -113.4328 1.4914 -4.1438 -0.3045

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