GENERAL INFO

Title: 000005775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -897.476874234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0167 -1.0012 1.8502 2.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0610 -126.2758 -119.1704 -2.9872 -4.9432 6.3819

JOB |

Energies

Energy Value Units
SCF Done: -897.476843705 Eh
Zero-point correction 0.325446 Eh
Thermal correction to Energy 0.345110 Eh
Thermal correction to Enthalpy 0.346054 Eh
Thermal correction to Gibbs Free Energy 0.274110 Eh
Sum of electronic and zero-point Energies -897.151398 Eh
Sum of electronic and thermal Energies -897.131734 Eh
Sum of electronic and thermal Enthalpies -897.130789 Eh
Sum of electronic and thermal Free Energies -897.202733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0504 0.2094 -2.0607 2.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6526 -121.4856 -119.6334 -10.3806 -5.8251 -2.2770

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