GENERAL INFO

Title: 000257783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161587
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: -779.164653844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5469 2.5171 0.9313 5.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2361 -95.4078 -96.9714 7.1867 4.3954 1.6207

JOB |

Energies

Energy Value Units
SCF Done: -779.164660959 Eh
Zero-point correction 0.180595 Eh
Thermal correction to Energy 0.194347 Eh
Thermal correction to Enthalpy 0.195291 Eh
Thermal correction to Gibbs Free Energy 0.138232 Eh
Sum of electronic and zero-point Energies -778.984066 Eh
Sum of electronic and thermal Energies -778.970314 Eh
Sum of electronic and thermal Enthalpies -778.969370 Eh
Sum of electronic and thermal Free Energies -779.026429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7388 -1.5573 1.7314 5.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1121 -97.1276 -95.6285 4.9210 -7.4904 -1.3667

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