GENERAL INFO

Title: 000228179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO5
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: -892.357303251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2226 0.4922 -0.3438 5.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4552 -102.0573 -97.9514 -11.1316 3.7065 -1.4526

JOB |

Energies

Energy Value Units
SCF Done: -892.357340752 Eh
Zero-point correction 0.190779 Eh
Thermal correction to Energy 0.206069 Eh
Thermal correction to Enthalpy 0.207013 Eh
Thermal correction to Gibbs Free Energy 0.144870 Eh
Sum of electronic and zero-point Energies -892.166561 Eh
Sum of electronic and thermal Energies -892.151272 Eh
Sum of electronic and thermal Enthalpies -892.150328 Eh
Sum of electronic and thermal Free Energies -892.212471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2394 0.1716 -0.3905 5.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4701 -102.0402 -97.1940 -7.4157 7.8746 0.6773

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