GENERAL INFO

Title: 000033741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -828.763689436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9859 0.0461 0.0842 2.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3350 -111.3140 -113.3598 -4.3937 0.4504 1.8601

JOB |

Energies

Energy Value Units
SCF Done: -828.763605019 Eh
Zero-point correction 0.379922 Eh
Thermal correction to Energy 0.399922 Eh
Thermal correction to Enthalpy 0.400866 Eh
Thermal correction to Gibbs Free Energy 0.330706 Eh
Sum of electronic and zero-point Energies -828.383683 Eh
Sum of electronic and thermal Energies -828.363683 Eh
Sum of electronic and thermal Enthalpies -828.362739 Eh
Sum of electronic and thermal Free Energies -828.432899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9793 0.0600 0.2003 2.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3077 -111.2344 -113.0933 -4.5754 -0.6790 -1.7858

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