GENERAL INFO

Title: 000031038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: -833.302823152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7082 2.2474 0.3078 5.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1045 -130.8413 -116.4382 18.7600 2.3002 -2.7069

JOB |

Energies

Energy Value Units
SCF Done: -833.302783680 Eh
Zero-point correction 0.452529 Eh
Thermal correction to Energy 0.475408 Eh
Thermal correction to Enthalpy 0.476352 Eh
Thermal correction to Gibbs Free Energy 0.395660 Eh
Sum of electronic and zero-point Energies -832.850255 Eh
Sum of electronic and thermal Energies -832.827376 Eh
Sum of electronic and thermal Enthalpies -832.826432 Eh
Sum of electronic and thermal Free Energies -832.907124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7087 2.2392 -0.3563 5.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3689 -130.6728 -116.5874 -19.4882 2.6389 3.0437

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