GENERAL INFO

Title: 000292787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO4
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: -1011.18863332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7121 2.2482 1.0734 3.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8809 -130.6640 -133.8759 -5.5162 -4.8046 -2.3378

JOB |

Energies

Energy Value Units
SCF Done: -1011.18864924 Eh
Zero-point correction 0.284546 Eh
Thermal correction to Energy 0.303425 Eh
Thermal correction to Enthalpy 0.304369 Eh
Thermal correction to Gibbs Free Energy 0.234259 Eh
Sum of electronic and zero-point Energies -1010.904103 Eh
Sum of electronic and thermal Energies -1010.885224 Eh
Sum of electronic and thermal Enthalpies -1010.884280 Eh
Sum of electronic and thermal Free Energies -1010.954390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6188 -1.8401 -1.8213 3.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7858 -134.8003 -129.0398 -6.9906 -5.2112 -0.1221

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