GENERAL INFO

Title: 000261727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO4
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: -1012.32943964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5181 3.3782 1.8173 3.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1584 -120.0964 -129.1401 8.0415 0.9609 -2.1965

JOB |

Energies

Energy Value Units
SCF Done: -1012.32941647 Eh
Zero-point correction 0.304505 Eh
Thermal correction to Energy 0.325382 Eh
Thermal correction to Enthalpy 0.326326 Eh
Thermal correction to Gibbs Free Energy 0.255358 Eh
Sum of electronic and zero-point Energies -1012.024912 Eh
Sum of electronic and thermal Energies -1012.004034 Eh
Sum of electronic and thermal Enthalpies -1012.003090 Eh
Sum of electronic and thermal Free Energies -1012.074058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3141 -3.4301 1.7663 3.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1305 -119.4652 -129.2058 9.4770 -1.0898 2.5981

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