GENERAL INFO

Title: 000059640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 37 N 3
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -870.616472108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4450 1.8612 -0.7970 2.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
19.6020 -100.8608 -109.0775 -6.9481 -6.3188 0.3789

JOB |

Energies

Energy Value Units
SCF Done: -870.616402255 Eh
Zero-point correction 0.540172 Eh
Thermal correction to Energy 0.560815 Eh
Thermal correction to Enthalpy 0.561759 Eh
Thermal correction to Gibbs Free Energy 0.492320 Eh
Sum of electronic and zero-point Energies -870.076230 Eh
Sum of electronic and thermal Energies -870.055587 Eh
Sum of electronic and thermal Enthalpies -870.054643 Eh
Sum of electronic and thermal Free Energies -870.124082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5278 -1.9475 -0.3578 2.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8539 -101.0716 -109.1308 -5.6913 4.9887 -1.1140

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