GENERAL INFO

Title: 000191380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 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: -1066.47221610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4282 -3.0881 -3.6491 5.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5144 -135.3942 -129.3813 11.3795 -2.9727 -2.0277

JOB |

Energies

Energy Value Units
SCF Done: -1066.47223677 Eh
Zero-point correction 0.299715 Eh
Thermal correction to Energy 0.320604 Eh
Thermal correction to Enthalpy 0.321548 Eh
Thermal correction to Gibbs Free Energy 0.245407 Eh
Sum of electronic and zero-point Energies -1066.172521 Eh
Sum of electronic and thermal Energies -1066.151633 Eh
Sum of electronic and thermal Enthalpies -1066.150689 Eh
Sum of electronic and thermal Free Energies -1066.226829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7198 -3.0158 3.5017 5.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5036 -133.1188 -129.5643 -12.8640 -3.0411 1.8636

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