GENERAL INFO

Title: 000288781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183877
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: -1088.37245602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8108 0.4249 -0.2487 5.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6267 -144.2183 -145.7160 -13.1599 20.2952 14.9838

JOB |

Energies

Energy Value Units
SCF Done: -1088.37234384 Eh
Zero-point correction 0.315600 Eh
Thermal correction to Energy 0.336208 Eh
Thermal correction to Enthalpy 0.337152 Eh
Thermal correction to Gibbs Free Energy 0.265301 Eh
Sum of electronic and zero-point Energies -1088.056744 Eh
Sum of electronic and thermal Energies -1088.036136 Eh
Sum of electronic and thermal Enthalpies -1088.035192 Eh
Sum of electronic and thermal Free Energies -1088.107043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7912 0.6576 -0.1507 5.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2831 -137.5017 -145.2462 18.5964 17.7544 -11.4015

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