GENERAL INFO

Title: 000207204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N3O3
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: -1127.44365778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3346 -0.1993 -0.5334 2.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2899 -143.9833 -149.6446 -5.1935 0.2157 -6.9907

JOB |

Energies

Energy Value Units
SCF Done: -1127.44363384 Eh
Zero-point correction 0.412679 Eh
Thermal correction to Energy 0.436184 Eh
Thermal correction to Enthalpy 0.437128 Eh
Thermal correction to Gibbs Free Energy 0.357094 Eh
Sum of electronic and zero-point Energies -1127.030955 Eh
Sum of electronic and thermal Energies -1127.007450 Eh
Sum of electronic and thermal Enthalpies -1127.006505 Eh
Sum of electronic and thermal Free Energies -1127.086540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3390 -0.1901 -0.5182 2.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6337 -143.3115 -150.4467 -5.5901 0.1392 -6.5905

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