GENERAL INFO

Title: 000280275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO4
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: -1050.39491083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0531 -3.5819 0.6268 7.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3597 -101.5315 -138.1431 22.0238 -13.9473 3.8854

JOB |

Energies

Energy Value Units
SCF Done: -1050.39491887 Eh
Zero-point correction 0.311579 Eh
Thermal correction to Energy 0.332392 Eh
Thermal correction to Enthalpy 0.333336 Eh
Thermal correction to Gibbs Free Energy 0.260861 Eh
Sum of electronic and zero-point Energies -1050.083340 Eh
Sum of electronic and thermal Energies -1050.062527 Eh
Sum of electronic and thermal Enthalpies -1050.061583 Eh
Sum of electronic and thermal Free Energies -1050.134058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7934 4.0332 -0.1927 7.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1268 -103.8737 -136.1433 -23.3527 13.6332 3.2906

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