GENERAL INFO

Title: 000216760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126118
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: -862.735782608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0466 0.2128 1.6457 1.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2386 -121.9014 -122.0530 -7.2662 -10.1081 0.4863

JOB |

Energies

Energy Value Units
SCF Done: -862.735790473 Eh
Zero-point correction 0.373704 Eh
Thermal correction to Energy 0.392769 Eh
Thermal correction to Enthalpy 0.393713 Eh
Thermal correction to Gibbs Free Energy 0.323763 Eh
Sum of electronic and zero-point Energies -862.362087 Eh
Sum of electronic and thermal Energies -862.343021 Eh
Sum of electronic and thermal Enthalpies -862.342077 Eh
Sum of electronic and thermal Free Energies -862.412028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0781 -0.1321 1.6534 1.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3435 -125.0713 -122.7519 -3.2827 -10.4505 -3.3003

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