GENERAL INFO

Title: 000284647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO5
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: -1086.31483936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0936 -0.6114 -6.6925 6.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7458 -133.6838 -124.4859 -11.4598 -1.3226 -0.2485

JOB |

Energies

Energy Value Units
SCF Done: -1086.31488389 Eh
Zero-point correction 0.285603 Eh
Thermal correction to Energy 0.306939 Eh
Thermal correction to Enthalpy 0.307884 Eh
Thermal correction to Gibbs Free Energy 0.232839 Eh
Sum of electronic and zero-point Energies -1086.029281 Eh
Sum of electronic and thermal Energies -1086.007945 Eh
Sum of electronic and thermal Enthalpies -1086.007000 Eh
Sum of electronic and thermal Free Energies -1086.082045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2660 6.7089 -0.3057 6.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3263 -122.6871 -133.7465 -1.8801 -10.8311 -2.1962

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