GENERAL INFO

Title: 000216183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126867
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: -900.372495099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2675 -8.4778 0.7690 8.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8612 -143.0968 -112.8238 -2.1861 -0.5493 5.2616

JOB |

Energies

Energy Value Units
SCF Done: -900.372422236 Eh
Zero-point correction 0.320950 Eh
Thermal correction to Energy 0.338657 Eh
Thermal correction to Enthalpy 0.339602 Eh
Thermal correction to Gibbs Free Energy 0.273504 Eh
Sum of electronic and zero-point Energies -900.051472 Eh
Sum of electronic and thermal Energies -900.033765 Eh
Sum of electronic and thermal Enthalpies -900.032821 Eh
Sum of electronic and thermal Free Energies -900.098918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0508 -8.4957 0.5979 8.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7542 -144.0035 -112.6237 0.1997 -0.8379 4.6013

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