GENERAL INFO

Title: 000272303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3
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: -786.137452558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9733 -2.9919 4.8337 6.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6283 -97.8519 -108.5236 6.4526 -3.5802 -1.1226

JOB |

Energies

Energy Value Units
SCF Done: -786.137461763 Eh
Zero-point correction 0.296519 Eh
Thermal correction to Energy 0.315379 Eh
Thermal correction to Enthalpy 0.316323 Eh
Thermal correction to Gibbs Free Energy 0.248843 Eh
Sum of electronic and zero-point Energies -785.840943 Eh
Sum of electronic and thermal Energies -785.822083 Eh
Sum of electronic and thermal Enthalpies -785.821139 Eh
Sum of electronic and thermal Free Energies -785.888619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0101 -5.3683 1.7894 6.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1078 -100.9395 -105.3353 6.8844 1.4785 5.3383

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