GENERAL INFO

Title: 000230098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO3
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: -862.351987299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4217 1.9018 0.6042 3.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3878 -103.9387 -112.9665 -10.4545 2.5846 -0.9299

JOB |

Energies

Energy Value Units
SCF Done: -862.351973717 Eh
Zero-point correction 0.310347 Eh
Thermal correction to Energy 0.329675 Eh
Thermal correction to Enthalpy 0.330619 Eh
Thermal correction to Gibbs Free Energy 0.263946 Eh
Sum of electronic and zero-point Energies -862.041627 Eh
Sum of electronic and thermal Energies -862.022299 Eh
Sum of electronic and thermal Enthalpies -862.021355 Eh
Sum of electronic and thermal Free Energies -862.088028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3706 -1.9629 0.6887 3.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0136 -104.5058 -112.9210 -10.8341 -2.4070 0.8694

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