GENERAL INFO

Title: 000175884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 11 O 3
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: -1488.94092769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8620 2.2666 1.3455 13.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6997 -182.1176 -185.8082 -37.6125 2.1933 2.1558

JOB |

Energies

Energy Value Units
SCF Done: -1488.94089400 Eh
Zero-point correction 0.442775 Eh
Thermal correction to Energy 0.475432 Eh
Thermal correction to Enthalpy 0.476376 Eh
Thermal correction to Gibbs Free Energy 0.372360 Eh
Sum of electronic and zero-point Energies -1488.498119 Eh
Sum of electronic and thermal Energies -1488.465462 Eh
Sum of electronic and thermal Enthalpies -1488.464518 Eh
Sum of electronic and thermal Free Energies -1488.568534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9596 -2.1043 0.0004 13.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8039 -179.0617 -187.3912 -37.7784 -2.8183 -3.5241

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