GENERAL INFO

Title: 000206263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N
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: -754.599287705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4795 0.5619 0.7273 1.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5692 -107.6627 -120.4818 -2.0198 2.0124 0.6153

JOB |

Energies

Energy Value Units
SCF Done: -754.599295651 Eh
Zero-point correction 0.386188 Eh
Thermal correction to Energy 0.404167 Eh
Thermal correction to Enthalpy 0.405111 Eh
Thermal correction to Gibbs Free Energy 0.338930 Eh
Sum of electronic and zero-point Energies -754.213108 Eh
Sum of electronic and thermal Energies -754.195129 Eh
Sum of electronic and thermal Enthalpies -754.194185 Eh
Sum of electronic and thermal Free Energies -754.260366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4744 0.5627 -0.7300 1.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6831 -107.7545 -120.5060 2.1486 1.8665 -0.6567

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