GENERAL INFO

Title: 000258877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160691
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: -897.507747249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2007 -3.0687 0.6805 3.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1564 -119.1984 -126.6661 8.2526 2.2064 -5.0381

JOB |

Energies

Energy Value Units
SCF Done: -897.507743311 Eh
Zero-point correction 0.329311 Eh
Thermal correction to Energy 0.347514 Eh
Thermal correction to Enthalpy 0.348458 Eh
Thermal correction to Gibbs Free Energy 0.280664 Eh
Sum of electronic and zero-point Energies -897.178432 Eh
Sum of electronic and thermal Energies -897.160229 Eh
Sum of electronic and thermal Enthalpies -897.159285 Eh
Sum of electronic and thermal Free Energies -897.227080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2194 -3.0782 -0.5991 3.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2699 -118.7663 -126.9222 -8.1323 2.4536 4.8665

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