GENERAL INFO

Title: 000271142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27N
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: -755.758792794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2050 -0.6897 -1.1691 3.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7990 -115.2323 -113.2521 5.4725 3.8604 -2.6740

JOB |

Energies

Energy Value Units
SCF Done: -755.758630217 Eh
Zero-point correction 0.400446 Eh
Thermal correction to Energy 0.421644 Eh
Thermal correction to Enthalpy 0.422588 Eh
Thermal correction to Gibbs Free Energy 0.349833 Eh
Sum of electronic and zero-point Energies -755.358184 Eh
Sum of electronic and thermal Energies -755.336987 Eh
Sum of electronic and thermal Enthalpies -755.336042 Eh
Sum of electronic and thermal Free Energies -755.408797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1258 1.1168 1.0493 3.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9696 -117.0926 -112.9061 -7.6751 -2.9736 -2.8389

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