GENERAL INFO

Title: 000256922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162203
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: -779.157438958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0331 -5.9528 -1.7323 6.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5822 -99.4667 -95.6353 7.4655 0.6534 -1.0045

JOB |

Energies

Energy Value Units
SCF Done: -779.157470563 Eh
Zero-point correction 0.179105 Eh
Thermal correction to Energy 0.193603 Eh
Thermal correction to Enthalpy 0.194548 Eh
Thermal correction to Gibbs Free Energy 0.135088 Eh
Sum of electronic and zero-point Energies -778.978366 Eh
Sum of electronic and thermal Energies -778.963867 Eh
Sum of electronic and thermal Enthalpies -778.962923 Eh
Sum of electronic and thermal Free Energies -779.022383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4184 -6.3685 0.0653 6.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1018 -97.0795 -95.4265 -9.0751 -1.2297 -0.2675

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