GENERAL INFO

Title: 000101571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 39 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: -838.093459632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6702 -0.9852 0.1016 1.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1423 -140.3733 -125.5081 -2.6008 -2.5762 -0.6174

JOB |

Energies

Energy Value Units
SCF Done: -838.093393819 Eh
Zero-point correction 0.539985 Eh
Thermal correction to Energy 0.567486 Eh
Thermal correction to Enthalpy 0.568430 Eh
Thermal correction to Gibbs Free Energy 0.478351 Eh
Sum of electronic and zero-point Energies -837.553409 Eh
Sum of electronic and thermal Energies -837.525908 Eh
Sum of electronic and thermal Enthalpies -837.524964 Eh
Sum of electronic and thermal Free Energies -837.615042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5711 -0.9626 -0.4215 1.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2723 -139.5611 -127.2442 2.0997 -2.0451 -4.2229

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