GENERAL INFO

Title: 000056695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 3
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: -1050.15665244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5670 8.8452 5.6034 10.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0777 -146.5214 -136.9032 2.6361 8.5791 -3.6533

JOB |

Energies

Energy Value Units
SCF Done: -1050.15660534 Eh
Zero-point correction 0.377095 Eh
Thermal correction to Energy 0.401040 Eh
Thermal correction to Enthalpy 0.401984 Eh
Thermal correction to Gibbs Free Energy 0.321352 Eh
Sum of electronic and zero-point Energies -1049.779511 Eh
Sum of electronic and thermal Energies -1049.755565 Eh
Sum of electronic and thermal Enthalpies -1049.754621 Eh
Sum of electronic and thermal Free Energies -1049.835253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2563 8.7500 -4.6420 10.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3769 -146.2210 -136.7670 -14.0598 6.0335 1.8882

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