GENERAL INFO

Title: 000026220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -884.110866791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9286 3.3296 -0.0663 3.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0903 -120.8118 -124.2171 -12.5718 7.7541 -2.6512

JOB |

Energies

Energy Value Units
SCF Done: -884.110848866 Eh
Zero-point correction 0.395187 Eh
Thermal correction to Energy 0.417682 Eh
Thermal correction to Enthalpy 0.418626 Eh
Thermal correction to Gibbs Free Energy 0.340487 Eh
Sum of electronic and zero-point Energies -883.715662 Eh
Sum of electronic and thermal Energies -883.693167 Eh
Sum of electronic and thermal Enthalpies -883.692223 Eh
Sum of electronic and thermal Free Energies -883.770362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0057 -3.2658 0.3505 3.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3377 -119.3511 -124.7253 -13.9600 -6.1802 2.2812

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