GENERAL INFO

Title: 000053944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35051
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: -808.944991722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9356 -3.2630 1.3458 3.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1188 -118.8505 -111.1057 -1.7354 3.5349 3.6714

JOB |

Energies

Energy Value Units
SCF Done: -808.945004679 Eh
Zero-point correction 0.389684 Eh
Thermal correction to Energy 0.412059 Eh
Thermal correction to Enthalpy 0.413003 Eh
Thermal correction to Gibbs Free Energy 0.334989 Eh
Sum of electronic and zero-point Energies -808.555321 Eh
Sum of electronic and thermal Energies -808.532946 Eh
Sum of electronic and thermal Enthalpies -808.532001 Eh
Sum of electronic and thermal Free Energies -808.610016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6179 2.9882 1.3363 3.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0572 -117.2613 -111.1119 -2.1436 -4.2114 -2.7863

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