GENERAL INFO

Title: 000297385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3O4
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: -1121.61704986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8971 -3.1873 3.9383 6.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6708 -150.2276 -153.3133 5.3771 12.0156 -17.0601

JOB |

Energies

Energy Value Units
SCF Done: -1121.61701004 Eh
Zero-point correction 0.309835 Eh
Thermal correction to Energy 0.333806 Eh
Thermal correction to Enthalpy 0.334750 Eh
Thermal correction to Gibbs Free Energy 0.255289 Eh
Sum of electronic and zero-point Energies -1121.307175 Eh
Sum of electronic and thermal Energies -1121.283204 Eh
Sum of electronic and thermal Enthalpies -1121.282260 Eh
Sum of electronic and thermal Free Energies -1121.361721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7474 3.6159 -3.7068 6.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9187 -147.1896 -156.6065 -4.3433 -12.2785 -16.2928

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