GENERAL INFO

Title: 000044377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 3
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: -953.213043072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7056 -0.9859 -0.5058 1.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2169 -109.7961 -130.3713 -1.1279 -6.0398 3.1157

JOB |

Energies

Energy Value Units
SCF Done: -953.213033407 Eh
Zero-point correction 0.285428 Eh
Thermal correction to Energy 0.305889 Eh
Thermal correction to Enthalpy 0.306833 Eh
Thermal correction to Gibbs Free Energy 0.233685 Eh
Sum of electronic and zero-point Energies -952.927606 Eh
Sum of electronic and thermal Energies -952.907144 Eh
Sum of electronic and thermal Enthalpies -952.906200 Eh
Sum of electronic and thermal Free Energies -952.979348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7033 1.0966 0.1708 1.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1491 -109.8141 -130.7503 2.7210 3.6108 -3.2320

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