GENERAL INFO

Title: 000076362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48848
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: -758.205607944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7260 0.7181 0.0198 2.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5307 -114.6757 -123.6466 4.0579 0.1163 0.2109

JOB |

Energies

Energy Value Units
SCF Done: -758.205609678 Eh
Zero-point correction 0.449466 Eh
Thermal correction to Energy 0.472296 Eh
Thermal correction to Enthalpy 0.473240 Eh
Thermal correction to Gibbs Free Energy 0.393626 Eh
Sum of electronic and zero-point Energies -757.756144 Eh
Sum of electronic and thermal Energies -757.733314 Eh
Sum of electronic and thermal Enthalpies -757.732370 Eh
Sum of electronic and thermal Free Energies -757.811983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7262 -0.7177 -0.0064 2.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6355 -114.6755 -123.6511 -4.3415 -0.0318 0.0600

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