GENERAL INFO

Title: 000254134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O4
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: -1070.02402504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7580 3.7846 6.9486 9.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6104 -129.2869 -127.0815 4.7632 4.4668 1.8429

JOB |

Energies

Energy Value Units
SCF Done: -1070.02391487 Eh
Zero-point correction 0.359214 Eh
Thermal correction to Energy 0.384852 Eh
Thermal correction to Enthalpy 0.385797 Eh
Thermal correction to Gibbs Free Energy 0.300163 Eh
Sum of electronic and zero-point Energies -1069.664701 Eh
Sum of electronic and thermal Energies -1069.639063 Eh
Sum of electronic and thermal Enthalpies -1069.638118 Eh
Sum of electronic and thermal Free Energies -1069.723752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3612 4.1626 7.5254 9.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3807 -132.3251 -130.9010 9.6720 8.9000 -1.2203

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