GENERAL INFO

Title: 000214833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3
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: -862.780270189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7263 1.3736 -0.4419 2.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2099 -114.2302 -127.6351 0.1690 -5.1289 7.8813

JOB |

Energies

Energy Value Units
SCF Done: -862.780310106 Eh
Zero-point correction 0.376846 Eh
Thermal correction to Energy 0.394429 Eh
Thermal correction to Enthalpy 0.395373 Eh
Thermal correction to Gibbs Free Energy 0.331954 Eh
Sum of electronic and zero-point Energies -862.403464 Eh
Sum of electronic and thermal Energies -862.385881 Eh
Sum of electronic and thermal Enthalpies -862.384937 Eh
Sum of electronic and thermal Free Energies -862.448356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7422 -1.3315 -0.5044 2.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4009 -113.1696 -129.0147 -0.5748 4.9749 -6.7816

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