GENERAL INFO

Title: 000281671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO5
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: -1050.66724873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8383 2.3321 0.7820 4.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7029 -115.1930 -130.1778 4.2545 -1.6016 6.2932

JOB |

Energies

Energy Value Units
SCF Done: -1050.66719456 Eh
Zero-point correction 0.328085 Eh
Thermal correction to Energy 0.348798 Eh
Thermal correction to Enthalpy 0.349742 Eh
Thermal correction to Gibbs Free Energy 0.277743 Eh
Sum of electronic and zero-point Energies -1050.339109 Eh
Sum of electronic and thermal Energies -1050.318396 Eh
Sum of electronic and thermal Enthalpies -1050.317452 Eh
Sum of electronic and thermal Free Energies -1050.389452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7602 2.3759 -1.0038 4.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4894 -117.0126 -128.7605 -4.9141 -0.8606 -7.7095

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