GENERAL INFO

Title: 000288794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183867
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: -1013.25699822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1200 -0.8386 -1.2589 2.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4252 -139.4482 -135.8796 30.3252 1.7115 2.1348

JOB |

Energies

Energy Value Units
SCF Done: -1013.25698293 Eh
Zero-point correction 0.312105 Eh
Thermal correction to Energy 0.331949 Eh
Thermal correction to Enthalpy 0.332893 Eh
Thermal correction to Gibbs Free Energy 0.262526 Eh
Sum of electronic and zero-point Energies -1012.944878 Eh
Sum of electronic and thermal Energies -1012.925034 Eh
Sum of electronic and thermal Enthalpies -1012.924090 Eh
Sum of electronic and thermal Free Energies -1012.994457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0379 0.7864 1.4172 2.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9307 -139.5560 -136.5423 -30.0262 -3.0443 0.1992

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