GENERAL INFO

Title: 000125640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 O 4
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: -1122.99194796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3469 -1.6177 -5.2109 8.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6475 -136.1188 -153.4509 4.4940 -44.1039 3.9054

JOB |

Energies

Energy Value Units
SCF Done: -1122.99187685 Eh
Zero-point correction 0.339632 Eh
Thermal correction to Energy 0.361888 Eh
Thermal correction to Enthalpy 0.362832 Eh
Thermal correction to Gibbs Free Energy 0.287217 Eh
Sum of electronic and zero-point Energies -1122.652245 Eh
Sum of electronic and thermal Energies -1122.629989 Eh
Sum of electronic and thermal Enthalpies -1122.629045 Eh
Sum of electronic and thermal Free Energies -1122.704660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4499 5.2997 0.6145 8.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3353 -146.8846 -137.7437 -41.3992 14.9501 7.6920

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