GENERAL INFO

Title: 000278789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174795
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: -779.214319197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9593 -1.1178 0.0109 1.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6926 -112.6532 -91.2774 12.6510 0.0205 0.0210

JOB |

Energies

Energy Value Units
SCF Done: -779.214318752 Eh
Zero-point correction 0.180119 Eh
Thermal correction to Energy 0.194346 Eh
Thermal correction to Enthalpy 0.195290 Eh
Thermal correction to Gibbs Free Energy 0.137433 Eh
Sum of electronic and zero-point Energies -779.034200 Eh
Sum of electronic and thermal Energies -779.019973 Eh
Sum of electronic and thermal Enthalpies -779.019029 Eh
Sum of electronic and thermal Free Energies -779.076885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9419 1.1326 -0.0080 1.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9967 -113.0969 -91.2775 -11.5853 -0.0151 -0.0260

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