GENERAL INFO

Title: 000207194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O3
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: -1048.94596670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1279 1.0284 -0.6574 3.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8620 -136.2344 -136.7341 -10.8368 1.8528 -4.8320

JOB |

Energies

Energy Value Units
SCF Done: -1048.94593260 Eh
Zero-point correction 0.356848 Eh
Thermal correction to Energy 0.378381 Eh
Thermal correction to Enthalpy 0.379325 Eh
Thermal correction to Gibbs Free Energy 0.303467 Eh
Sum of electronic and zero-point Energies -1048.589085 Eh
Sum of electronic and thermal Energies -1048.567552 Eh
Sum of electronic and thermal Enthalpies -1048.566608 Eh
Sum of electronic and thermal Free Energies -1048.642466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1191 1.1099 -0.5602 3.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0633 -134.9237 -138.0311 -11.0411 0.3388 -4.7669

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