GENERAL INFO

Title: 000223244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO5
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: -969.779565101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4804 -5.8443 -1.9942 6.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4835 -118.8233 -119.9471 -19.2708 5.1735 -2.3497

JOB |

Energies

Energy Value Units
SCF Done: -969.779539067 Eh
Zero-point correction 0.222156 Eh
Thermal correction to Energy 0.240413 Eh
Thermal correction to Enthalpy 0.241357 Eh
Thermal correction to Gibbs Free Energy 0.175051 Eh
Sum of electronic and zero-point Energies -969.557383 Eh
Sum of electronic and thermal Energies -969.539126 Eh
Sum of electronic and thermal Enthalpies -969.538182 Eh
Sum of electronic and thermal Free Energies -969.604489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1892 -6.0850 -1.5705 6.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2380 -120.8523 -119.4263 -17.8857 6.7753 -1.9856

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