GENERAL INFO

Title: 000281678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO5
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: -1164.76723938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2351 3.4821 -1.0105 3.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5243 -134.6853 -146.3938 -8.7351 2.1802 1.0756

JOB |

Energies

Energy Value Units
SCF Done: -1164.76723234 Eh
Zero-point correction 0.340844 Eh
Thermal correction to Energy 0.365234 Eh
Thermal correction to Enthalpy 0.366179 Eh
Thermal correction to Gibbs Free Energy 0.286004 Eh
Sum of electronic and zero-point Energies -1164.426389 Eh
Sum of electronic and thermal Energies -1164.401998 Eh
Sum of electronic and thermal Enthalpies -1164.401054 Eh
Sum of electronic and thermal Free Energies -1164.481229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1960 3.4446 -1.1729 3.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7732 -133.7158 -146.3971 -8.7732 3.0340 0.3591

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