GENERAL INFO

Title: 000232862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135842
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: -1013.29812615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8475 -0.6564 4.9762 5.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8257 -126.9690 -133.9017 -2.2018 26.2478 3.0653

JOB |

Energies

Energy Value Units
SCF Done: -1013.29803865 Eh
Zero-point correction 0.311048 Eh
Thermal correction to Energy 0.331016 Eh
Thermal correction to Enthalpy 0.331961 Eh
Thermal correction to Gibbs Free Energy 0.258119 Eh
Sum of electronic and zero-point Energies -1012.986991 Eh
Sum of electronic and thermal Energies -1012.967022 Eh
Sum of electronic and thermal Enthalpies -1012.966078 Eh
Sum of electronic and thermal Free Energies -1013.039919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7954 -0.4903 -5.0142 5.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0372 -125.7934 -133.3217 -4.0387 -25.6565 2.2022

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