GENERAL INFO

Title: 000284994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179470
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: -706.524352181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8046 -1.3486 0.6372 1.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7345 -88.6633 -86.4002 17.0363 9.2745 1.8843

JOB |

Energies

Energy Value Units
SCF Done: -706.524400498 Eh
Zero-point correction 0.221189 Eh
Thermal correction to Energy 0.235901 Eh
Thermal correction to Enthalpy 0.236846 Eh
Thermal correction to Gibbs Free Energy 0.179086 Eh
Sum of electronic and zero-point Energies -706.303212 Eh
Sum of electronic and thermal Energies -706.288499 Eh
Sum of electronic and thermal Enthalpies -706.287555 Eh
Sum of electronic and thermal Free Energies -706.345314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7807 -0.9059 1.2011 1.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0254 -89.2084 -88.8883 20.3023 -0.0762 1.4845

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