GENERAL INFO

Title: 000287429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO4
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: -818.416350107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9264 -0.4448 -0.9259 6.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2998 -99.1423 -96.5688 10.9526 8.0780 -2.1538

JOB |

Energies

Energy Value Units
SCF Done: -818.416389756 Eh
Zero-point correction 0.208989 Eh
Thermal correction to Energy 0.223845 Eh
Thermal correction to Enthalpy 0.224789 Eh
Thermal correction to Gibbs Free Energy 0.164173 Eh
Sum of electronic and zero-point Energies -818.207401 Eh
Sum of electronic and thermal Energies -818.192545 Eh
Sum of electronic and thermal Enthalpies -818.191601 Eh
Sum of electronic and thermal Free Energies -818.252217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8921 -1.1648 -0.3155 6.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8019 -99.1302 -95.5887 13.0836 -1.4536 0.9398

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