GENERAL INFO

Title: 000103366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83774
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: -758.196956790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5468 -0.8171 3.8585 4.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1797 -118.8292 -126.5169 4.8906 -21.8926 2.3485

JOB |

Energies

Energy Value Units
SCF Done: -758.197011316 Eh
Zero-point correction 0.452145 Eh
Thermal correction to Energy 0.472985 Eh
Thermal correction to Enthalpy 0.473929 Eh
Thermal correction to Gibbs Free Energy 0.400276 Eh
Sum of electronic and zero-point Energies -757.744866 Eh
Sum of electronic and thermal Energies -757.724026 Eh
Sum of electronic and thermal Enthalpies -757.723082 Eh
Sum of electronic and thermal Free Energies -757.796736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4861 0.4968 -3.9361 4.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0989 -118.5603 -127.6673 -3.2399 23.1509 1.9942

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