GENERAL INFO

Title: 000266597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165784
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: -818.496067411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2454 9.9032 -1.2074 10.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0874 -93.9026 -100.0530 -16.1294 -1.5547 3.0444

JOB |

Energies

Energy Value Units
SCF Done: -818.496036108 Eh
Zero-point correction 0.207953 Eh
Thermal correction to Energy 0.224161 Eh
Thermal correction to Enthalpy 0.225106 Eh
Thermal correction to Gibbs Free Energy 0.162865 Eh
Sum of electronic and zero-point Energies -818.288083 Eh
Sum of electronic and thermal Energies -818.271875 Eh
Sum of electronic and thermal Enthalpies -818.270931 Eh
Sum of electronic and thermal Free Energies -818.333171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2366 9.9731 -0.3661 10.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0645 -94.9350 -99.9566 -18.3986 -1.5325 2.5465

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