GENERAL INFO

Title: 000245772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152185
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: -1013.31456955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3688 3.5038 -0.0887 4.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0448 -126.7287 -137.5647 2.6999 13.8432 4.8452

JOB |

Energies

Energy Value Units
SCF Done: -1013.31451868 Eh
Zero-point correction 0.312054 Eh
Thermal correction to Energy 0.332735 Eh
Thermal correction to Enthalpy 0.333679 Eh
Thermal correction to Gibbs Free Energy 0.261326 Eh
Sum of electronic and zero-point Energies -1013.002464 Eh
Sum of electronic and thermal Energies -1012.981784 Eh
Sum of electronic and thermal Enthalpies -1012.980840 Eh
Sum of electronic and thermal Free Energies -1013.053192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3890 -3.4632 0.4295 4.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7472 -128.5840 -136.6268 -0.0115 -12.6813 -6.3538

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