GENERAL INFO

Title: 000202417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1236.17473298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8354 0.4987 0.4946 4.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5398 -154.2475 -152.2146 -18.8096 4.9277 6.4568

JOB |

Energies

Energy Value Units
SCF Done: -1236.17472540 Eh
Zero-point correction 0.352190 Eh
Thermal correction to Energy 0.374551 Eh
Thermal correction to Enthalpy 0.375496 Eh
Thermal correction to Gibbs Free Energy 0.297737 Eh
Sum of electronic and zero-point Energies -1235.822535 Eh
Sum of electronic and thermal Energies -1235.800174 Eh
Sum of electronic and thermal Enthalpies -1235.799230 Eh
Sum of electronic and thermal Free Energies -1235.876988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7817 -0.5119 -0.8688 4.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6800 -152.8811 -152.0980 18.6911 -7.7802 4.8969

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