GENERAL INFO

Title: 000138236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 N 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: -758.196631205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 2.5922 -0.0014 2.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2291 -121.6995 -123.1475 0.0113 -4.9483 -0.0238

JOB |

Energies

Energy Value Units
SCF Done: -758.196631228 Eh
Zero-point correction 0.449500 Eh
Thermal correction to Energy 0.472151 Eh
Thermal correction to Enthalpy 0.473095 Eh
Thermal correction to Gibbs Free Energy 0.393398 Eh
Sum of electronic and zero-point Energies -757.747132 Eh
Sum of electronic and thermal Energies -757.724480 Eh
Sum of electronic and thermal Enthalpies -757.723536 Eh
Sum of electronic and thermal Free Energies -757.803234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -2.5922 0.0007 2.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2294 -122.5021 -123.1472 0.0092 4.9487 -0.0070

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