GENERAL INFO

Title: 000241590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146384
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: -706.514992163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5941 3.9687 -0.1830 4.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6694 -86.9385 -86.6756 5.7223 9.5190 6.7896

JOB |

Energies

Energy Value Units
SCF Done: -706.514972240 Eh
Zero-point correction 0.221749 Eh
Thermal correction to Energy 0.236451 Eh
Thermal correction to Enthalpy 0.237395 Eh
Thermal correction to Gibbs Free Energy 0.177341 Eh
Sum of electronic and zero-point Energies -706.293223 Eh
Sum of electronic and thermal Energies -706.278522 Eh
Sum of electronic and thermal Enthalpies -706.277577 Eh
Sum of electronic and thermal Free Energies -706.337631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6783 -3.9361 -0.1230 4.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9038 -87.1978 -87.8310 5.1548 -9.9946 -5.8478

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