GENERAL INFO

Title: 000046244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 3
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: -708.834205498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1860 0.9080 -3.5241 3.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2167 -78.6187 -97.8476 -6.8672 -2.8839 -3.7208

JOB |

Energies

Energy Value Units
SCF Done: -708.834202339 Eh
Zero-point correction 0.265465 Eh
Thermal correction to Energy 0.281791 Eh
Thermal correction to Enthalpy 0.282736 Eh
Thermal correction to Gibbs Free Energy 0.221294 Eh
Sum of electronic and zero-point Energies -708.568738 Eh
Sum of electronic and thermal Energies -708.552411 Eh
Sum of electronic and thermal Enthalpies -708.551467 Eh
Sum of electronic and thermal Free Energies -708.612908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0202 1.7793 -3.1801 3.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6793 -77.0823 -98.9655 -6.6425 -3.6011 1.3892

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