GENERAL INFO

Title: 000226514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143936
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: -1013.30271149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4326 1.6435 1.4734 4.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7690 -128.7540 -139.0888 -5.9896 16.3276 -4.6982

JOB |

Energies

Energy Value Units
SCF Done: -1013.30272409 Eh
Zero-point correction 0.311608 Eh
Thermal correction to Energy 0.332043 Eh
Thermal correction to Enthalpy 0.332988 Eh
Thermal correction to Gibbs Free Energy 0.261213 Eh
Sum of electronic and zero-point Energies -1012.991116 Eh
Sum of electronic and thermal Energies -1012.970681 Eh
Sum of electronic and thermal Enthalpies -1012.969736 Eh
Sum of electronic and thermal Free Energies -1013.041511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4937 0.7970 1.9511 4.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9745 -126.3394 -141.4443 -13.3432 11.2641 0.4571

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