GENERAL INFO

Title: 000245950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO3
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: -900.312793757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5518 -2.4416 -3.1760 4.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9250 -124.5117 -113.8229 0.7368 9.7461 5.2073

JOB |

Energies

Energy Value Units
SCF Done: -900.312760084 Eh
Zero-point correction 0.317570 Eh
Thermal correction to Energy 0.337207 Eh
Thermal correction to Enthalpy 0.338151 Eh
Thermal correction to Gibbs Free Energy 0.266361 Eh
Sum of electronic and zero-point Energies -899.995190 Eh
Sum of electronic and thermal Energies -899.975553 Eh
Sum of electronic and thermal Enthalpies -899.974609 Eh
Sum of electronic and thermal Free Energies -900.046399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5407 3.5404 1.8901 4.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5687 -119.4294 -119.9461 -4.3012 -7.1589 7.2466

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