GENERAL INFO

Title: 000008219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 37 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: -761.759946676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0972 -1.0458 0.6994 1.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7045 -124.3944 -122.6123 -6.0752 5.7323 2.9875

JOB |

Energies

Energy Value Units
SCF Done: -761.759900562 Eh
Zero-point correction 0.514131 Eh
Thermal correction to Energy 0.539766 Eh
Thermal correction to Enthalpy 0.540710 Eh
Thermal correction to Gibbs Free Energy 0.455206 Eh
Sum of electronic and zero-point Energies -761.245769 Eh
Sum of electronic and thermal Energies -761.220135 Eh
Sum of electronic and thermal Enthalpies -761.219191 Eh
Sum of electronic and thermal Free Energies -761.304694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0588 1.1677 -0.4744 1.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1995 -125.9155 -121.5685 6.9548 -4.2996 2.5661

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