GENERAL INFO

Title: 000277721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO4
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: -1087.31180940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8603 -2.2888 1.7398 9.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8785 -137.4683 -139.8502 -8.0198 11.6268 -3.8026

JOB |

Energies

Energy Value Units
SCF Done: -1087.31179891 Eh
Zero-point correction 0.293276 Eh
Thermal correction to Energy 0.314264 Eh
Thermal correction to Enthalpy 0.315208 Eh
Thermal correction to Gibbs Free Energy 0.241268 Eh
Sum of electronic and zero-point Energies -1087.018523 Eh
Sum of electronic and thermal Energies -1086.997535 Eh
Sum of electronic and thermal Enthalpies -1086.996591 Eh
Sum of electronic and thermal Free Energies -1087.070531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9071 -2.4896 1.1142 9.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6210 -135.8606 -140.9617 -10.6000 9.3621 -3.3301

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