GENERAL INFO

Title: 000191873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 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: -780.433605698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5501 5.8732 4.5621 11.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8592 -81.9723 -97.5716 3.5352 -23.9967 -6.5406

JOB |

Energies

Energy Value Units
SCF Done: -780.433600552 Eh
Zero-point correction 0.204175 Eh
Thermal correction to Energy 0.218398 Eh
Thermal correction to Enthalpy 0.219342 Eh
Thermal correction to Gibbs Free Energy 0.162242 Eh
Sum of electronic and zero-point Energies -780.229425 Eh
Sum of electronic and thermal Energies -780.215202 Eh
Sum of electronic and thermal Enthalpies -780.214258 Eh
Sum of electronic and thermal Free Energies -780.271358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5028 6.2733 -4.0939 11.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4775 -83.3087 -96.8902 -1.2430 -24.6223 7.7146

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