GENERAL INFO

Title: 000055903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1121.78263798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0462 -3.7642 -0.3412 7.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1079 -133.2439 -143.7142 -38.6681 12.7138 0.1028

JOB |

Energies

Energy Value Units
SCF Done: -1121.78261143 Eh
Zero-point correction 0.314254 Eh
Thermal correction to Energy 0.336934 Eh
Thermal correction to Enthalpy 0.337878 Eh
Thermal correction to Gibbs Free Energy 0.259066 Eh
Sum of electronic and zero-point Energies -1121.468358 Eh
Sum of electronic and thermal Energies -1121.445678 Eh
Sum of electronic and thermal Enthalpies -1121.444734 Eh
Sum of electronic and thermal Free Energies -1121.523545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1634 -2.8203 2.1611 7.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2728 -138.1676 -140.2077 37.8527 -9.8549 -4.2500

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