GENERAL INFO

Title: 000219118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129153
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: -754.573922410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9629 -0.4315 0.7090 1.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4836 -115.2002 -113.2287 -0.1645 0.6751 -0.1086

JOB |

Energies

Energy Value Units
SCF Done: -754.573880081 Eh
Zero-point correction 0.384742 Eh
Thermal correction to Energy 0.402253 Eh
Thermal correction to Enthalpy 0.403197 Eh
Thermal correction to Gibbs Free Energy 0.338220 Eh
Sum of electronic and zero-point Energies -754.189138 Eh
Sum of electronic and thermal Energies -754.171627 Eh
Sum of electronic and thermal Enthalpies -754.170683 Eh
Sum of electronic and thermal Free Energies -754.235661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7481 -0.7498 -0.7033 1.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7175 -109.1073 -113.3672 1.5388 0.1293 -0.6555

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