GENERAL INFO

Title: 000276589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174670
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: -1069.98110363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9325 -8.3025 0.7060 8.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6117 -138.1092 -135.8406 -0.5643 -6.7138 4.0981

JOB |

Energies

Energy Value Units
SCF Done: -1069.98105066 Eh
Zero-point correction 0.366939 Eh
Thermal correction to Energy 0.389130 Eh
Thermal correction to Enthalpy 0.390074 Eh
Thermal correction to Gibbs Free Energy 0.311610 Eh
Sum of electronic and zero-point Energies -1069.614112 Eh
Sum of electronic and thermal Energies -1069.591921 Eh
Sum of electronic and thermal Enthalpies -1069.590977 Eh
Sum of electronic and thermal Free Energies -1069.669440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0665 8.3148 -0.1604 8.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4982 -140.5247 -135.4558 1.7466 5.8760 -2.7109

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