GENERAL INFO

Title: 000254477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157314
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: -1145.23285359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0956 0.0901 1.2188 5.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0756 -145.0028 -137.6807 -9.8749 4.2497 5.0882

JOB |

Energies

Energy Value Units
SCF Done: -1145.23274235 Eh
Zero-point correction 0.371675 Eh
Thermal correction to Energy 0.394788 Eh
Thermal correction to Enthalpy 0.395732 Eh
Thermal correction to Gibbs Free Energy 0.315926 Eh
Sum of electronic and zero-point Energies -1144.861067 Eh
Sum of electronic and thermal Energies -1144.837955 Eh
Sum of electronic and thermal Enthalpies -1144.837010 Eh
Sum of electronic and thermal Free Energies -1144.916816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0623 0.0270 1.3530 5.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6307 -146.1234 -135.9046 -11.5303 -1.0879 -3.7755

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