GENERAL INFO

Title: 000041908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 37 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: -836.854667726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9824 -0.5081 -4.3672 4.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5902 -126.0359 -137.0737 2.6387 18.5055 -2.0352

JOB |

Energies

Energy Value Units
SCF Done: -836.854543028 Eh
Zero-point correction 0.521797 Eh
Thermal correction to Energy 0.546459 Eh
Thermal correction to Enthalpy 0.547403 Eh
Thermal correction to Gibbs Free Energy 0.462872 Eh
Sum of electronic and zero-point Energies -836.332746 Eh
Sum of electronic and thermal Energies -836.308084 Eh
Sum of electronic and thermal Enthalpies -836.307140 Eh
Sum of electronic and thermal Free Energies -836.391671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0038 -0.7062 -4.3349 4.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2194 -125.7979 -137.6479 -2.5811 -18.8068 -1.2137

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