GENERAL INFO

Title: 000245773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152183
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: -1087.30157292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7365 1.5126 -3.1965 3.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2861 -140.6209 -142.3827 -21.9216 -29.1885 7.4434

JOB |

Energies

Energy Value Units
SCF Done: -1087.30156687 Eh
Zero-point correction 0.294474 Eh
Thermal correction to Energy 0.314490 Eh
Thermal correction to Enthalpy 0.315434 Eh
Thermal correction to Gibbs Free Energy 0.243647 Eh
Sum of electronic and zero-point Energies -1087.007093 Eh
Sum of electronic and thermal Energies -1086.987077 Eh
Sum of electronic and thermal Enthalpies -1086.986133 Eh
Sum of electronic and thermal Free Energies -1087.057920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9389 0.7887 -3.3979 3.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7234 -139.2742 -148.6664 -27.2739 -20.7231 3.9274

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