GENERAL INFO

Title: 000020532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14793
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: -897.497842011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0828 -3.8902 3.0610 4.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1715 -126.8139 -115.8188 5.2181 6.8730 0.3368

JOB |

Energies

Energy Value Units
SCF Done: -897.497832090 Eh
Zero-point correction 0.328047 Eh
Thermal correction to Energy 0.346776 Eh
Thermal correction to Enthalpy 0.347720 Eh
Thermal correction to Gibbs Free Energy 0.279805 Eh
Sum of electronic and zero-point Energies -897.169785 Eh
Sum of electronic and thermal Energies -897.151056 Eh
Sum of electronic and thermal Enthalpies -897.150112 Eh
Sum of electronic and thermal Free Energies -897.218027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 3.6511 3.3430 4.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1020 -126.0244 -114.9030 5.3110 -6.6802 -1.2095

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