GENERAL INFO

Title: 000218679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N2O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -883.040350603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4720 2.9000 0.1298 3.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0746 -85.0479 -117.2268 -0.7364 2.1708 6.2086

JOB |

Energies

Energy Value Units
SCF Done: -883.040321476 Eh
Zero-point correction 0.375607 Eh
Thermal correction to Energy 0.394258 Eh
Thermal correction to Enthalpy 0.395202 Eh
Thermal correction to Gibbs Free Energy 0.329075 Eh
Sum of electronic and zero-point Energies -882.664714 Eh
Sum of electronic and thermal Energies -882.646064 Eh
Sum of electronic and thermal Enthalpies -882.645120 Eh
Sum of electronic and thermal Free Energies -882.711247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6241 2.9794 -0.1166 3.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5761 -84.5810 -117.4658 -0.7139 3.3980 4.8808

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