GENERAL INFO

Title: 000135882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -754.839281269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6934 -1.5309 0.7074 3.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2662 -104.4337 -116.7851 -1.5257 -0.8709 3.5260

JOB |

Energies

Energy Value Units
SCF Done: -754.839240641 Eh
Zero-point correction 0.394197 Eh
Thermal correction to Energy 0.415918 Eh
Thermal correction to Enthalpy 0.416862 Eh
Thermal correction to Gibbs Free Energy 0.345468 Eh
Sum of electronic and zero-point Energies -754.445044 Eh
Sum of electronic and thermal Energies -754.423323 Eh
Sum of electronic and thermal Enthalpies -754.422379 Eh
Sum of electronic and thermal Free Energies -754.493773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8411 -1.2979 -0.5909 3.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2239 -104.3620 -116.9329 1.4750 -1.7562 -2.9160

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