GENERAL INFO

Title: 000210652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3O
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: -937.916869405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3677 -0.9217 -0.7732 4.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1272 -122.8955 -133.3772 -7.3950 -5.9411 4.3213

JOB |

Energies

Energy Value Units
SCF Done: -937.916856421 Eh
Zero-point correction 0.376373 Eh
Thermal correction to Energy 0.397385 Eh
Thermal correction to Enthalpy 0.398329 Eh
Thermal correction to Gibbs Free Energy 0.324438 Eh
Sum of electronic and zero-point Energies -937.540483 Eh
Sum of electronic and thermal Energies -937.519472 Eh
Sum of electronic and thermal Enthalpies -937.518528 Eh
Sum of electronic and thermal Free Energies -937.592418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3091 -1.1746 0.7600 4.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9486 -123.2877 -133.7365 6.9438 -5.7844 -3.6357

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