GENERAL INFO

Title: 000230443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140805
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: -1088.49051999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6991 5.8157 -2.4056 6.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3908 -145.7655 -141.7953 1.3200 -5.2836 5.8915

JOB |

Energies

Energy Value Units
SCF Done: -1088.49049926 Eh
Zero-point correction 0.316750 Eh
Thermal correction to Energy 0.337264 Eh
Thermal correction to Enthalpy 0.338208 Eh
Thermal correction to Gibbs Free Energy 0.265374 Eh
Sum of electronic and zero-point Energies -1088.173750 Eh
Sum of electronic and thermal Energies -1088.153235 Eh
Sum of electronic and thermal Enthalpies -1088.152291 Eh
Sum of electronic and thermal Free Energies -1088.225125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7340 6.0743 -1.6323 6.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0384 -147.0922 -141.6462 1.3535 -3.0881 6.5505

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