GENERAL INFO

Title: 000258789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H35N
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: -760.556048385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0946 -0.2768 0.6063 1.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8143 -122.5029 -120.8271 -1.3863 -0.5304 1.3464

JOB |

Energies

Energy Value Units
SCF Done: -760.556046305 Eh
Zero-point correction 0.493676 Eh
Thermal correction to Energy 0.516215 Eh
Thermal correction to Enthalpy 0.517159 Eh
Thermal correction to Gibbs Free Energy 0.439864 Eh
Sum of electronic and zero-point Energies -760.062370 Eh
Sum of electronic and thermal Energies -760.039831 Eh
Sum of electronic and thermal Enthalpies -760.038887 Eh
Sum of electronic and thermal Free Energies -760.116182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1557 0.1578 -0.5309 1.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1278 -122.6500 -121.2029 0.4269 -0.9484 -1.4286

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