GENERAL INFO

Title: 000284113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO3
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: -783.746871203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8057 1.7185 1.4941 5.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8411 -94.5651 -97.7757 -18.2855 -3.2109 4.1743

JOB |

Energies

Energy Value Units
SCF Done: -783.746830499 Eh
Zero-point correction 0.256193 Eh
Thermal correction to Energy 0.272283 Eh
Thermal correction to Enthalpy 0.273227 Eh
Thermal correction to Gibbs Free Energy 0.210151 Eh
Sum of electronic and zero-point Energies -783.490637 Eh
Sum of electronic and thermal Energies -783.474548 Eh
Sum of electronic and thermal Enthalpies -783.473604 Eh
Sum of electronic and thermal Free Energies -783.536679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5887 -2.4363 -1.1341 5.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0710 -94.7150 -101.5718 -12.3064 -11.8049 1.5701

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