GENERAL INFO

Title: 000244345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3
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: -743.390774257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3020 2.8850 1.1069 5.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9479 -103.9046 -93.7040 -5.8160 -2.9824 -0.0541

JOB |

Energies

Energy Value Units
SCF Done: -743.390761939 Eh
Zero-point correction 0.204348 Eh
Thermal correction to Energy 0.218843 Eh
Thermal correction to Enthalpy 0.219787 Eh
Thermal correction to Gibbs Free Energy 0.162343 Eh
Sum of electronic and zero-point Energies -743.186414 Eh
Sum of electronic and thermal Energies -743.171919 Eh
Sum of electronic and thermal Enthalpies -743.170975 Eh
Sum of electronic and thermal Free Energies -743.228419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2173 -2.9244 1.3108 5.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4547 -104.1512 -93.9841 -4.7325 2.7184 0.7623

Report data Creative Commons License
This HTML file Creative Commons License