GENERAL INFO

Title: 000044142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 O 4
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: -1124.13427728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9586 -2.2157 2.1938 3.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5821 -143.8245 -138.7177 -12.7655 6.1547 1.3175

JOB |

Energies

Energy Value Units
SCF Done: -1124.13424183 Eh
Zero-point correction 0.358681 Eh
Thermal correction to Energy 0.383222 Eh
Thermal correction to Enthalpy 0.384166 Eh
Thermal correction to Gibbs Free Energy 0.300603 Eh
Sum of electronic and zero-point Energies -1123.775561 Eh
Sum of electronic and thermal Energies -1123.751020 Eh
Sum of electronic and thermal Enthalpies -1123.750076 Eh
Sum of electronic and thermal Free Energies -1123.833639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8811 3.1085 -0.5971 3.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5253 -142.4694 -139.3122 15.3363 1.0694 -2.1862

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