GENERAL INFO

Title: 000193405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 N 1 O 2
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: -910.876489426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2317 -1.2889 -2.0692 2.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4512 -133.7101 -132.1286 34.2319 2.3073 -1.7958

JOB |

Energies

Energy Value Units
SCF Done: -910.876443880 Eh
Zero-point correction 0.500380 Eh
Thermal correction to Energy 0.526833 Eh
Thermal correction to Enthalpy 0.527777 Eh
Thermal correction to Gibbs Free Energy 0.437733 Eh
Sum of electronic and zero-point Energies -910.376064 Eh
Sum of electronic and thermal Energies -910.349611 Eh
Sum of electronic and thermal Enthalpies -910.348667 Eh
Sum of electronic and thermal Free Energies -910.438711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2357 1.2228 -2.1084 2.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5295 -133.5163 -132.2496 34.1487 -3.5761 1.9667

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