GENERAL INFO

Title: 000179530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135243
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: -706.535955733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5233 0.8617 3.8232 4.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2679 -83.0419 -87.0850 -0.6341 4.1149 4.8538

JOB |

Energies

Energy Value Units
SCF Done: -706.535946153 Eh
Zero-point correction 0.220426 Eh
Thermal correction to Energy 0.235936 Eh
Thermal correction to Enthalpy 0.236880 Eh
Thermal correction to Gibbs Free Energy 0.175052 Eh
Sum of electronic and zero-point Energies -706.315520 Eh
Sum of electronic and thermal Energies -706.300010 Eh
Sum of electronic and thermal Enthalpies -706.299066 Eh
Sum of electronic and thermal Free Energies -706.360894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5317 3.9223 -1.9996 4.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7475 -83.5363 -89.7751 -5.4573 2.4562 2.9339

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