GENERAL INFO

Title: 000225306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.494031323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3651 0.9611 0.6712 4.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7834 -101.7374 -85.1752 9.4819 0.7854 -2.7735

JOB |

Energies

Energy Value Units
SCF Done: -706.493984890 Eh
Zero-point correction 0.225177 Eh
Thermal correction to Energy 0.237451 Eh
Thermal correction to Enthalpy 0.238396 Eh
Thermal correction to Gibbs Free Energy 0.186428 Eh
Sum of electronic and zero-point Energies -706.268808 Eh
Sum of electronic and thermal Energies -706.256533 Eh
Sum of electronic and thermal Enthalpies -706.255589 Eh
Sum of electronic and thermal Free Energies -706.307557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4533 0.5969 -0.4879 4.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8751 -100.1333 -84.6963 -10.2031 -0.9818 0.0419

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