GENERAL INFO

Title: 000036010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 1 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: -756.024122550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5580 -2.0220 -1.4331 2.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1095 -118.4929 -114.5504 -6.8194 -7.2449 -4.5394

JOB |

Energies

Energy Value Units
SCF Done: -756.024188934 Eh
Zero-point correction 0.424470 Eh
Thermal correction to Energy 0.442734 Eh
Thermal correction to Enthalpy 0.443678 Eh
Thermal correction to Gibbs Free Energy 0.378411 Eh
Sum of electronic and zero-point Energies -755.599719 Eh
Sum of electronic and thermal Energies -755.581455 Eh
Sum of electronic and thermal Enthalpies -755.580511 Eh
Sum of electronic and thermal Free Energies -755.645778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5590 2.2611 1.0142 2.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4376 -120.5172 -112.3308 7.7931 5.7187 -3.0995

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