GENERAL INFO

Title: 000122913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 1
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: -937.916604182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8050 3.7971 1.1812 4.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9045 -127.1441 -132.5776 -4.2122 -1.8580 -0.0356

JOB |

Energies

Energy Value Units
SCF Done: -937.916464404 Eh
Zero-point correction 0.378461 Eh
Thermal correction to Energy 0.397507 Eh
Thermal correction to Enthalpy 0.398451 Eh
Thermal correction to Gibbs Free Energy 0.331429 Eh
Sum of electronic and zero-point Energies -937.538004 Eh
Sum of electronic and thermal Energies -937.518958 Eh
Sum of electronic and thermal Enthalpies -937.518013 Eh
Sum of electronic and thermal Free Energies -937.585036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8227 3.9191 0.6269 4.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3922 -127.5969 -132.4500 -4.9774 -1.7683 -0.8090

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