GENERAL INFO

Title: 000053816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 5
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: -952.369605410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6418 -5.5217 -4.6324 7.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4869 -102.6284 -126.2577 -6.6137 -9.9341 2.2144

JOB |

Energies

Energy Value Units
SCF Done: -952.369611853 Eh
Zero-point correction 0.294255 Eh
Thermal correction to Energy 0.314875 Eh
Thermal correction to Enthalpy 0.315819 Eh
Thermal correction to Gibbs Free Energy 0.242306 Eh
Sum of electronic and zero-point Energies -952.075357 Eh
Sum of electronic and thermal Energies -952.054737 Eh
Sum of electronic and thermal Enthalpies -952.053793 Eh
Sum of electronic and thermal Free Energies -952.127305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9902 -5.6008 -4.4737 7.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9874 -102.8157 -127.5114 -8.1546 -9.9915 0.8368

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