GENERAL INFO

Title: 000208625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 O 6
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: -1195.93612359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7464 4.2332 0.6107 4.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5863 -134.3854 -127.2046 2.7130 2.2429 -16.3766

JOB |

Energies

Energy Value Units
SCF Done: -1195.93611594 Eh
Zero-point correction 0.312990 Eh
Thermal correction to Energy 0.336513 Eh
Thermal correction to Enthalpy 0.337458 Eh
Thermal correction to Gibbs Free Energy 0.259445 Eh
Sum of electronic and zero-point Energies -1195.623126 Eh
Sum of electronic and thermal Energies -1195.599603 Eh
Sum of electronic and thermal Enthalpies -1195.598658 Eh
Sum of electronic and thermal Free Energies -1195.676671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3459 4.4789 1.0768 4.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5736 -132.4349 -130.3650 4.0751 -2.6382 -16.1037

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