GENERAL INFO

Title: 000043102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -807.734448011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0945 -3.7384 2.1528 4.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6503 -111.8373 -116.3445 -2.3382 -1.1653 -1.4939

JOB |

Energies

Energy Value Units
SCF Done: -807.734426631 Eh
Zero-point correction 0.369175 Eh
Thermal correction to Energy 0.389120 Eh
Thermal correction to Enthalpy 0.390065 Eh
Thermal correction to Gibbs Free Energy 0.319630 Eh
Sum of electronic and zero-point Energies -807.365252 Eh
Sum of electronic and thermal Energies -807.345306 Eh
Sum of electronic and thermal Enthalpies -807.344362 Eh
Sum of electronic and thermal Free Energies -807.414797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0893 3.6019 -2.3747 4.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4149 -114.0620 -114.6752 -2.2609 1.4261 -2.6512

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