GENERAL INFO

Title: 000290728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182416
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: -743.395012324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5175 -0.5507 -3.4638 4.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1629 -101.6510 -93.1774 1.0931 10.8546 -0.4342

JOB |

Energies

Energy Value Units
SCF Done: -743.395039162 Eh
Zero-point correction 0.204649 Eh
Thermal correction to Energy 0.218533 Eh
Thermal correction to Enthalpy 0.219477 Eh
Thermal correction to Gibbs Free Energy 0.161848 Eh
Sum of electronic and zero-point Energies -743.190390 Eh
Sum of electronic and thermal Energies -743.176506 Eh
Sum of electronic and thermal Enthalpies -743.175562 Eh
Sum of electronic and thermal Free Energies -743.233191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4773 -1.0065 3.4011 4.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8256 -101.6664 -93.5127 -1.8723 10.0631 -0.4469

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