GENERAL INFO

Title: 000064285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -885.225374231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7427 3.9843 -0.8235 4.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6530 -131.4702 -120.0731 -0.6780 -2.3930 -1.0227

JOB |

Energies

Energy Value Units
SCF Done: -885.225306053 Eh
Zero-point correction 0.420990 Eh
Thermal correction to Energy 0.440289 Eh
Thermal correction to Enthalpy 0.441233 Eh
Thermal correction to Gibbs Free Energy 0.373816 Eh
Sum of electronic and zero-point Energies -884.804316 Eh
Sum of electronic and thermal Energies -884.785017 Eh
Sum of electronic and thermal Enthalpies -884.784073 Eh
Sum of electronic and thermal Free Energies -884.851490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6110 -4.0525 -0.9142 4.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2265 -131.7694 -120.0649 -0.4446 2.3694 0.7136

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