GENERAL INFO

Title: 000261318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N3O
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: -975.923020249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7873 0.0000 -0.7663 1.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5830 -132.3838 -126.4628 2.6840 -4.1945 3.2311

JOB |

Energies

Energy Value Units
SCF Done: -975.923087550 Eh
Zero-point correction 0.382223 Eh
Thermal correction to Energy 0.403673 Eh
Thermal correction to Enthalpy 0.404617 Eh
Thermal correction to Gibbs Free Energy 0.328594 Eh
Sum of electronic and zero-point Energies -975.540864 Eh
Sum of electronic and thermal Energies -975.519415 Eh
Sum of electronic and thermal Enthalpies -975.518471 Eh
Sum of electronic and thermal Free Energies -975.594493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7983 0.2494 0.6967 1.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1951 -130.4028 -128.0816 -1.5331 4.7118 4.0525

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