GENERAL INFO

Title: 000288767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO4
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: -1088.39600615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2190 8.0524 1.7141 8.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0888 -152.5836 -143.6817 -19.3972 4.6210 2.7075

JOB |

Energies

Energy Value Units
SCF Done: -1088.39592014 Eh
Zero-point correction 0.314871 Eh
Thermal correction to Energy 0.336036 Eh
Thermal correction to Enthalpy 0.336981 Eh
Thermal correction to Gibbs Free Energy 0.263874 Eh
Sum of electronic and zero-point Energies -1088.081049 Eh
Sum of electronic and thermal Energies -1088.059884 Eh
Sum of electronic and thermal Enthalpies -1088.058939 Eh
Sum of electronic and thermal Free Energies -1088.132046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4468 8.2770 0.7449 8.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2470 -148.1109 -144.3561 -22.1484 7.6025 2.5421

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