GENERAL INFO

Title: 000071874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 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: -759.603220968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2839 -1.3284 -0.5382 1.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1645 -118.3160 -115.1329 -17.5703 -2.1478 1.5935

JOB |

Energies

Energy Value Units
SCF Done: -759.603222547 Eh
Zero-point correction 0.485502 Eh
Thermal correction to Energy 0.510399 Eh
Thermal correction to Enthalpy 0.511343 Eh
Thermal correction to Gibbs Free Energy 0.426445 Eh
Sum of electronic and zero-point Energies -759.117721 Eh
Sum of electronic and thermal Energies -759.092823 Eh
Sum of electronic and thermal Enthalpies -759.091879 Eh
Sum of electronic and thermal Free Energies -759.176777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 -1.3246 0.5492 1.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1047 -118.3945 -115.1363 17.5500 -2.2974 -1.4920

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