GENERAL INFO

Title: 000291226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O
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: -897.446470412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1895 0.5155 -0.0203 0.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7797 -106.7774 -131.5379 0.2898 0.2551 1.0422

JOB |

Energies

Energy Value Units
SCF Done: -897.446460201 Eh
Zero-point correction 0.324296 Eh
Thermal correction to Energy 0.344694 Eh
Thermal correction to Enthalpy 0.345638 Eh
Thermal correction to Gibbs Free Energy 0.275114 Eh
Sum of electronic and zero-point Energies -897.122165 Eh
Sum of electronic and thermal Energies -897.101766 Eh
Sum of electronic and thermal Enthalpies -897.100822 Eh
Sum of electronic and thermal Free Energies -897.171346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1865 0.5153 0.0428 0.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7894 -106.7746 -131.5824 -0.4637 0.0293 0.0011

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