GENERAL INFO

Title: 000288795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO3
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: -1013.24938806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0091 7.7622 0.4794 7.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8613 -141.2425 -137.9686 -15.0560 7.1305 0.7204

JOB |

Energies

Energy Value Units
SCF Done: -1013.24946376 Eh
Zero-point correction 0.311592 Eh
Thermal correction to Energy 0.331447 Eh
Thermal correction to Enthalpy 0.332392 Eh
Thermal correction to Gibbs Free Energy 0.262282 Eh
Sum of electronic and zero-point Energies -1012.937872 Eh
Sum of electronic and thermal Energies -1012.918016 Eh
Sum of electronic and thermal Enthalpies -1012.917072 Eh
Sum of electronic and thermal Free Energies -1012.987182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7486 7.6452 -0.0188 7.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6049 -138.1139 -138.0673 -16.1957 8.1208 0.0424

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