GENERAL INFO

Title: 000029551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 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: -1045.88048917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7826 0.9322 -1.1395 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7960 -122.5327 -116.6617 -6.3966 7.8402 3.7336

JOB |

Energies

Energy Value Units
SCF Done: -1045.88046412 Eh
Zero-point correction 0.320214 Eh
Thermal correction to Energy 0.342235 Eh
Thermal correction to Enthalpy 0.343179 Eh
Thermal correction to Gibbs Free Energy 0.265776 Eh
Sum of electronic and zero-point Energies -1045.560250 Eh
Sum of electronic and thermal Energies -1045.538229 Eh
Sum of electronic and thermal Enthalpies -1045.537285 Eh
Sum of electronic and thermal Free Energies -1045.614688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7673 1.1399 0.9448 1.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7244 -123.8031 -115.6693 7.8580 6.4796 -2.4716

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