GENERAL INFO

Title: 000150980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -755.801992397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1085 -0.2698 -0.1374 0.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3274 -118.2853 -111.5228 -1.5797 -0.2178 -0.1079

JOB |

Energies

Energy Value Units
SCF Done: -755.801817693 Eh
Zero-point correction 0.409767 Eh
Thermal correction to Energy 0.426724 Eh
Thermal correction to Enthalpy 0.427668 Eh
Thermal correction to Gibbs Free Energy 0.366480 Eh
Sum of electronic and zero-point Energies -755.392051 Eh
Sum of electronic and thermal Energies -755.375094 Eh
Sum of electronic and thermal Enthalpies -755.374150 Eh
Sum of electronic and thermal Free Energies -755.435338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1604 -0.2397 0.1426 0.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9984 -117.6408 -111.5220 1.8425 -0.1430 0.2671

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