GENERAL INFO

Title: 000053957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -808.936184381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6468 0.2599 -3.8076 3.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2388 -113.5540 -117.7510 2.2416 -1.2665 6.1732

JOB |

Energies

Energy Value Units
SCF Done: -808.936167595 Eh
Zero-point correction 0.388903 Eh
Thermal correction to Energy 0.409844 Eh
Thermal correction to Enthalpy 0.410788 Eh
Thermal correction to Gibbs Free Energy 0.339936 Eh
Sum of electronic and zero-point Energies -808.547264 Eh
Sum of electronic and thermal Energies -808.526323 Eh
Sum of electronic and thermal Enthalpies -808.525379 Eh
Sum of electronic and thermal Free Energies -808.596231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7085 -0.6318 3.7525 3.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9990 -111.6058 -120.2993 -1.3409 -0.0550 -4.8551

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