GENERAL INFO

Title: 000239249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154101
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: -707.690845676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1363 2.0608 -1.2277 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7130 -80.6075 -90.6238 -5.3497 -7.2841 0.2566

JOB |

Energies

Energy Value Units
SCF Done: -707.690837591 Eh
Zero-point correction 0.243517 Eh
Thermal correction to Energy 0.259312 Eh
Thermal correction to Enthalpy 0.260257 Eh
Thermal correction to Gibbs Free Energy 0.198391 Eh
Sum of electronic and zero-point Energies -707.447321 Eh
Sum of electronic and thermal Energies -707.431525 Eh
Sum of electronic and thermal Enthalpies -707.430581 Eh
Sum of electronic and thermal Free Energies -707.492446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0378 -2.2600 -1.0286 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6359 -81.1734 -91.2926 -5.1921 7.1976 -0.3532

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