GENERAL INFO

Title: 000223945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131380
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: -706.533992848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0385 1.0162 -2.0634 3.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3807 -84.6482 -93.7502 -1.4404 -2.2623 0.3199

JOB |

Energies

Energy Value Units
SCF Done: -706.534007455 Eh
Zero-point correction 0.221348 Eh
Thermal correction to Energy 0.235306 Eh
Thermal correction to Enthalpy 0.236250 Eh
Thermal correction to Gibbs Free Energy 0.179675 Eh
Sum of electronic and zero-point Energies -706.312659 Eh
Sum of electronic and thermal Energies -706.298702 Eh
Sum of electronic and thermal Enthalpies -706.297757 Eh
Sum of electronic and thermal Free Energies -706.354333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9939 -2.2881 -0.4866 3.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4807 -88.8811 -89.3586 0.9730 0.5493 -4.7277

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