GENERAL INFO

Title: 000064220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -810.539395294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4514 3.3640 0.8130 16.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1782 -106.2830 -106.3676 3.3940 0.6823 2.7545

JOB |

Energies

Energy Value Units
SCF Done: -810.539433570 Eh
Zero-point correction 0.434079 Eh
Thermal correction to Energy 0.451782 Eh
Thermal correction to Enthalpy 0.452727 Eh
Thermal correction to Gibbs Free Energy 0.389939 Eh
Sum of electronic and zero-point Energies -810.105355 Eh
Sum of electronic and thermal Energies -810.087651 Eh
Sum of electronic and thermal Enthalpies -810.086707 Eh
Sum of electronic and thermal Free Energies -810.149495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5980 -2.4530 1.5420 15.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2528 -104.1697 -108.8447 1.1022 3.0376 1.0918

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