GENERAL INFO

Title: 000262757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O5
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: -1144.05363373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6524 -1.1084 0.2779 1.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4216 -139.5698 -144.4587 21.4932 5.4139 2.6492

JOB |

Energies

Energy Value Units
SCF Done: -1144.05362588 Eh
Zero-point correction 0.346975 Eh
Thermal correction to Energy 0.370363 Eh
Thermal correction to Enthalpy 0.371307 Eh
Thermal correction to Gibbs Free Energy 0.292118 Eh
Sum of electronic and zero-point Energies -1143.706651 Eh
Sum of electronic and thermal Energies -1143.683263 Eh
Sum of electronic and thermal Enthalpies -1143.682319 Eh
Sum of electronic and thermal Free Energies -1143.761508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3817 1.0919 -0.6265 1.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7153 -146.4234 -145.7431 -10.6091 0.1449 1.4446

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