GENERAL INFO

Title: 000223038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO4
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: -974.263657081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8773 4.0524 -1.1773 5.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0805 -130.8003 -124.4487 0.7383 -1.3211 8.9843

JOB |

Energies

Energy Value Units
SCF Done: -974.263703236 Eh
Zero-point correction 0.295533 Eh
Thermal correction to Energy 0.317219 Eh
Thermal correction to Enthalpy 0.318163 Eh
Thermal correction to Gibbs Free Energy 0.242953 Eh
Sum of electronic and zero-point Energies -973.968171 Eh
Sum of electronic and thermal Energies -973.946484 Eh
Sum of electronic and thermal Enthalpies -973.945540 Eh
Sum of electronic and thermal Free Energies -974.020750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8784 -4.2193 0.0710 5.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2377 -133.5288 -120.8545 -1.0107 2.4325 6.1723

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