GENERAL INFO

Title: 000261310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O5
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: -1145.13057280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6519 -1.8172 -2.1972 3.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6646 -139.2234 -148.7606 -3.4309 16.2961 -20.4825

JOB |

Energies

Energy Value Units
SCF Done: -1145.13052512 Eh
Zero-point correction 0.367719 Eh
Thermal correction to Energy 0.393208 Eh
Thermal correction to Enthalpy 0.394152 Eh
Thermal correction to Gibbs Free Energy 0.310344 Eh
Sum of electronic and zero-point Energies -1144.762806 Eh
Sum of electronic and thermal Energies -1144.737317 Eh
Sum of electronic and thermal Enthalpies -1144.736373 Eh
Sum of electronic and thermal Free Energies -1144.820181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5659 1.5641 2.4418 3.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0265 -134.9929 -152.5722 4.9554 -17.0660 -18.5672

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