GENERAL INFO

Title: 000245308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148547
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: -706.512176173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9279 -3.5896 0.4923 8.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7057 -83.3281 -89.7261 3.9912 -0.5257 -0.7769

JOB |

Energies

Energy Value Units
SCF Done: -706.512216807 Eh
Zero-point correction 0.220553 Eh
Thermal correction to Energy 0.235058 Eh
Thermal correction to Enthalpy 0.236002 Eh
Thermal correction to Gibbs Free Energy 0.178425 Eh
Sum of electronic and zero-point Energies -706.291663 Eh
Sum of electronic and thermal Energies -706.277159 Eh
Sum of electronic and thermal Enthalpies -706.276214 Eh
Sum of electronic and thermal Free Energies -706.333792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2386 -2.8476 0.0028 8.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8049 -83.8907 -89.8261 5.3238 0.0166 0.0226

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