GENERAL INFO

Title: 000189151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 1 O 4
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: -1087.29031524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2374 0.9616 -0.3572 8.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6952 -112.1664 -137.4979 11.2100 -3.9614 2.5798

JOB |

Energies

Energy Value Units
SCF Done: -1087.29019396 Eh
Zero-point correction 0.295367 Eh
Thermal correction to Energy 0.315914 Eh
Thermal correction to Enthalpy 0.316858 Eh
Thermal correction to Gibbs Free Energy 0.246341 Eh
Sum of electronic and zero-point Energies -1086.994827 Eh
Sum of electronic and thermal Energies -1086.974280 Eh
Sum of electronic and thermal Enthalpies -1086.973336 Eh
Sum of electronic and thermal Free Energies -1087.043853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1052 4.2872 -0.1907 8.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4632 -129.4183 -137.2544 26.9734 -1.7347 3.9485

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