GENERAL INFO

Title: 000108105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84576
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: -952.481937545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9886 0.2686 -3.6151 3.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2196 -118.7259 -99.6869 -6.9789 5.7235 7.5231

JOB |

Energies

Energy Value Units
SCF Done: -952.481943296 Eh
Zero-point correction 0.293566 Eh
Thermal correction to Energy 0.314810 Eh
Thermal correction to Enthalpy 0.315754 Eh
Thermal correction to Gibbs Free Energy 0.239182 Eh
Sum of electronic and zero-point Energies -952.188377 Eh
Sum of electronic and thermal Energies -952.167133 Eh
Sum of electronic and thermal Enthalpies -952.166189 Eh
Sum of electronic and thermal Free Energies -952.242762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8568 -1.6118 -3.2840 3.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6525 -108.4855 -111.0616 -4.9679 7.6367 12.1249

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