GENERAL INFO

Title: 000090622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1047.72461107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2107 -1.6394 -2.2774 5.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4018 -125.6768 -124.9894 -0.9959 -3.7526 -7.5691

JOB |

Energies

Energy Value Units
SCF Done: -1047.72459946 Eh
Zero-point correction 0.332906 Eh
Thermal correction to Energy 0.354648 Eh
Thermal correction to Enthalpy 0.355592 Eh
Thermal correction to Gibbs Free Energy 0.280092 Eh
Sum of electronic and zero-point Energies -1047.391693 Eh
Sum of electronic and thermal Energies -1047.369951 Eh
Sum of electronic and thermal Enthalpies -1047.369007 Eh
Sum of electronic and thermal Free Energies -1047.444508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5004 -0.4072 2.1450 5.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6897 -129.0396 -123.9216 -11.9232 -4.7776 6.2088

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