GENERAL INFO

Title: 000221861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130428
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: -1012.29910279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0599 -0.1015 0.4434 6.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3590 -131.4912 -126.2937 0.1063 -9.8302 -0.6826

JOB |

Energies

Energy Value Units
SCF Done: -1012.29912441 Eh
Zero-point correction 0.302766 Eh
Thermal correction to Energy 0.323294 Eh
Thermal correction to Enthalpy 0.324238 Eh
Thermal correction to Gibbs Free Energy 0.250867 Eh
Sum of electronic and zero-point Energies -1011.996358 Eh
Sum of electronic and thermal Energies -1011.975830 Eh
Sum of electronic and thermal Enthalpies -1011.974886 Eh
Sum of electronic and thermal Free Energies -1012.048257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0459 -0.6079 0.0011 6.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0413 -125.7008 -131.5521 9.1532 -0.2314 0.1906

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