GENERAL INFO

Title: 000255290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO4
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: -779.276877798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3875 3.8370 -0.6352 8.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9307 -91.3347 -93.8968 -4.3927 2.2478 -0.8177

JOB |

Energies

Energy Value Units
SCF Done: -779.276860952 Eh
Zero-point correction 0.183021 Eh
Thermal correction to Energy 0.196689 Eh
Thermal correction to Enthalpy 0.197633 Eh
Thermal correction to Gibbs Free Energy 0.141776 Eh
Sum of electronic and zero-point Energies -779.093840 Eh
Sum of electronic and thermal Energies -779.080172 Eh
Sum of electronic and thermal Enthalpies -779.079228 Eh
Sum of electronic and thermal Free Energies -779.135085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7406 -3.1269 0.0072 8.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7168 -92.4906 -94.1501 -2.5902 0.0337 -0.0167

Report data Creative Commons License
This HTML file Creative Commons License