GENERAL INFO

Title: 000231833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139735
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: -707.594797876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0356 -6.3397 -0.9912 6.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9720 -97.9094 -90.2600 -11.3948 -1.4635 -1.1628

JOB |

Energies

Energy Value Units
SCF Done: -707.594836907 Eh
Zero-point correction 0.242787 Eh
Thermal correction to Energy 0.257307 Eh
Thermal correction to Enthalpy 0.258251 Eh
Thermal correction to Gibbs Free Energy 0.199642 Eh
Sum of electronic and zero-point Energies -707.352050 Eh
Sum of electronic and thermal Energies -707.337530 Eh
Sum of electronic and thermal Enthalpies -707.336586 Eh
Sum of electronic and thermal Free Energies -707.395194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5934 -6.2118 0.0015 6.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5818 -94.7926 -90.0923 -13.1279 -0.0816 -0.0173

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