GENERAL INFO

Title: 000289658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183222
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: -969.701120556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0651 2.6881 -0.4253 5.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9103 -110.3519 -126.3002 -16.7824 -15.8717 -4.1477

JOB |

Energies

Energy Value Units
SCF Done: -969.701198341 Eh
Zero-point correction 0.224325 Eh
Thermal correction to Energy 0.241121 Eh
Thermal correction to Enthalpy 0.242065 Eh
Thermal correction to Gibbs Free Energy 0.177314 Eh
Sum of electronic and zero-point Energies -969.476873 Eh
Sum of electronic and thermal Energies -969.460078 Eh
Sum of electronic and thermal Enthalpies -969.459134 Eh
Sum of electronic and thermal Free Energies -969.523884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9859 0.5015 2.8204 5.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1791 -122.5168 -109.7855 17.6571 -13.6467 -1.0949

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