GENERAL INFO

Title: 000292066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO5
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: -930.442789423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7251 -0.6167 -0.9763 3.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3756 -102.4874 -107.6250 -17.8307 1.9043 -1.9930

JOB |

Energies

Energy Value Units
SCF Done: -930.442796186 Eh
Zero-point correction 0.196495 Eh
Thermal correction to Energy 0.212303 Eh
Thermal correction to Enthalpy 0.213247 Eh
Thermal correction to Gibbs Free Energy 0.150775 Eh
Sum of electronic and zero-point Energies -930.246302 Eh
Sum of electronic and thermal Energies -930.230493 Eh
Sum of electronic and thermal Enthalpies -930.229549 Eh
Sum of electronic and thermal Free Energies -930.292021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7200 0.7112 0.9306 3.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6153 -103.2274 -107.5477 18.5714 -2.7861 -1.9522

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