GENERAL INFO

Title: 000249685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O3
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: -953.212862354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8072 -1.2038 0.7512 1.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9359 -124.1791 -131.3134 -2.9272 23.4182 -2.2417

JOB |

Energies

Energy Value Units
SCF Done: -953.212842431 Eh
Zero-point correction 0.287422 Eh
Thermal correction to Energy 0.306497 Eh
Thermal correction to Enthalpy 0.307441 Eh
Thermal correction to Gibbs Free Energy 0.237566 Eh
Sum of electronic and zero-point Energies -952.925421 Eh
Sum of electronic and thermal Energies -952.906345 Eh
Sum of electronic and thermal Enthalpies -952.905401 Eh
Sum of electronic and thermal Free Energies -952.975277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6709 -0.6399 1.3443 1.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6932 -130.0159 -125.7146 23.9320 -2.9825 1.1593

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