GENERAL INFO

Title: /nonenzymatic_rearrangement P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Wojdyła, Zuzanna
Formula: C 16.0 H 13.0 N 1.0 O 3.0
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7714 2.3483 0.5785 8.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7479 -59.3821 -91.3475 78.0154 39.5936 29.7572

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8318 2.4653 0.7403 8.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5021 -55.9335 -90.3831 80.1841 41.2664 32.6114

JOB |

Energies


Energy Value Units
HF -898.2641977 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3979 2.5569 0.6808 7.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5876 -51.5038 -92.5861 74.5784 38.9202 32.2231

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