GENERAL INFO

Title: 000261619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO4
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: -1089.62028031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7741 -1.8534 1.4763 2.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2674 -126.2671 -144.6955 -10.2704 10.9698 0.5433

JOB |

Energies

Energy Value Units
SCF Done: -1089.62025148 Eh
Zero-point correction 0.340620 Eh
Thermal correction to Energy 0.361311 Eh
Thermal correction to Enthalpy 0.362255 Eh
Thermal correction to Gibbs Free Energy 0.291178 Eh
Sum of electronic and zero-point Energies -1089.279631 Eh
Sum of electronic and thermal Energies -1089.258941 Eh
Sum of electronic and thermal Enthalpies -1089.257996 Eh
Sum of electronic and thermal Free Energies -1089.329073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8526 1.7589 1.4963 2.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3156 -126.5097 -143.0403 -9.4612 -11.6036 1.3546

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