GENERAL INFO

Title: 000046985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -883.275960983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4221 1.6649 -0.2363 10.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.7852 -100.0792 -112.2690 -12.6521 6.8384 -5.6140

JOB |

Energies

Energy Value Units
SCF Done: -883.275894578 Eh
Zero-point correction 0.389230 Eh
Thermal correction to Energy 0.409798 Eh
Thermal correction to Enthalpy 0.410742 Eh
Thermal correction to Gibbs Free Energy 0.339769 Eh
Sum of electronic and zero-point Energies -882.886664 Eh
Sum of electronic and thermal Energies -882.866097 Eh
Sum of electronic and thermal Enthalpies -882.865152 Eh
Sum of electronic and thermal Free Energies -882.936126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3440 -1.5481 0.2659 10.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5081 -97.5663 -114.4747 15.0533 -3.2444 -0.5034

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