GENERAL INFO

Title: 000273165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170717
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: -892.487239547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4793 -2.4611 -0.2528 4.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9819 -85.5593 -103.4705 -1.8541 0.1167 1.5509

JOB |

Energies

Energy Value Units
SCF Done: -892.487263620 Eh
Zero-point correction 0.191424 Eh
Thermal correction to Energy 0.207060 Eh
Thermal correction to Enthalpy 0.208004 Eh
Thermal correction to Gibbs Free Energy 0.147148 Eh
Sum of electronic and zero-point Energies -892.295840 Eh
Sum of electronic and thermal Energies -892.280204 Eh
Sum of electronic and thermal Enthalpies -892.279260 Eh
Sum of electronic and thermal Free Energies -892.340116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5685 3.4101 0.0020 4.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7842 -86.0992 -103.6001 -4.1544 -0.0143 -0.0315

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