GENERAL INFO

Title: 000080750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50452
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: -1122.86934302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1815 -0.9962 -0.4972 1.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7918 -152.6182 -117.6875 0.9700 4.0246 -5.7095

JOB |

Energies

Energy Value Units
SCF Done: -1122.86932491 Eh
Zero-point correction 0.336159 Eh
Thermal correction to Energy 0.359579 Eh
Thermal correction to Enthalpy 0.360523 Eh
Thermal correction to Gibbs Free Energy 0.280132 Eh
Sum of electronic and zero-point Energies -1122.533166 Eh
Sum of electronic and thermal Energies -1122.509746 Eh
Sum of electronic and thermal Enthalpies -1122.508802 Eh
Sum of electronic and thermal Free Energies -1122.589193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1941 0.1970 -1.0816 1.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5956 -123.0251 -146.8866 -1.4333 -2.6159 14.2484

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