GENERAL INFO

Title: 000226209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O4
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: -1068.76026165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2424 -1.0293 0.0269 5.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9616 -129.1189 -138.0903 -17.0399 12.0548 -2.6476

JOB |

Energies

Energy Value Units
SCF Done: -1068.76022405 Eh
Zero-point correction 0.342724 Eh
Thermal correction to Energy 0.364291 Eh
Thermal correction to Enthalpy 0.365236 Eh
Thermal correction to Gibbs Free Energy 0.289782 Eh
Sum of electronic and zero-point Energies -1068.417500 Eh
Sum of electronic and thermal Energies -1068.395933 Eh
Sum of electronic and thermal Enthalpies -1068.394989 Eh
Sum of electronic and thermal Free Energies -1068.470442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1938 1.2107 0.3298 5.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8381 -130.1914 -138.7083 21.0390 -6.0388 0.0290

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