GENERAL INFO

Title: 000281512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175821
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: -707.657715578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6732 1.7249 -1.0380 2.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8103 -97.3540 -89.4354 -2.6002 -1.3909 5.1737

JOB |

Energies

Energy Value Units
SCF Done: -707.657769132 Eh
Zero-point correction 0.245111 Eh
Thermal correction to Energy 0.259559 Eh
Thermal correction to Enthalpy 0.260503 Eh
Thermal correction to Gibbs Free Energy 0.202180 Eh
Sum of electronic and zero-point Energies -707.412658 Eh
Sum of electronic and thermal Energies -707.398210 Eh
Sum of electronic and thermal Enthalpies -707.397266 Eh
Sum of electronic and thermal Free Energies -707.455589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6731 -1.9622 0.4511 2.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5068 -99.2932 -87.1813 1.6890 1.8020 1.6866

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