GENERAL INFO

Title: 000232801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3
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: -707.693669580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4601 1.3750 -1.5497 3.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4972 -89.5905 -91.5367 -4.5455 -5.9915 -1.6946

JOB |

Energies

Energy Value Units
SCF Done: -707.693698539 Eh
Zero-point correction 0.245030 Eh
Thermal correction to Energy 0.260181 Eh
Thermal correction to Enthalpy 0.261125 Eh
Thermal correction to Gibbs Free Energy 0.201335 Eh
Sum of electronic and zero-point Energies -707.448669 Eh
Sum of electronic and thermal Energies -707.433517 Eh
Sum of electronic and thermal Enthalpies -707.432573 Eh
Sum of electronic and thermal Free Energies -707.492363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2127 2.0813 1.0579 3.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5265 -86.8617 -89.6926 5.0255 -7.2225 -0.9543

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