GENERAL INFO

Title: 000012931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 4
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: -1070.07127030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8813 -4.0874 0.1661 6.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0126 -132.8933 -136.0526 -11.7737 3.6035 0.5538

JOB |

Energies

Energy Value Units
SCF Done: -1070.07116266 Eh
Zero-point correction 0.369931 Eh
Thermal correction to Energy 0.391223 Eh
Thermal correction to Enthalpy 0.392167 Eh
Thermal correction to Gibbs Free Energy 0.319373 Eh
Sum of electronic and zero-point Energies -1069.701232 Eh
Sum of electronic and thermal Energies -1069.679940 Eh
Sum of electronic and thermal Enthalpies -1069.678996 Eh
Sum of electronic and thermal Free Energies -1069.751789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9398 4.0191 0.0666 6.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2685 -133.6414 -135.9451 12.2237 -2.6953 0.7982

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