GENERAL INFO

Title: 000273366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO6
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: -1240.00285837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7936 -3.6925 -0.5093 4.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9508 -144.3097 -143.4506 9.3187 7.4421 9.8668

JOB |

Energies

Energy Value Units
SCF Done: -1240.00276393 Eh
Zero-point correction 0.348015 Eh
Thermal correction to Energy 0.372485 Eh
Thermal correction to Enthalpy 0.373430 Eh
Thermal correction to Gibbs Free Energy 0.286551 Eh
Sum of electronic and zero-point Energies -1239.654749 Eh
Sum of electronic and thermal Energies -1239.630278 Eh
Sum of electronic and thermal Enthalpies -1239.629334 Eh
Sum of electronic and thermal Free Energies -1239.716213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9595 -4.1717 -0.6727 4.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0183 -155.5264 -143.5213 0.1318 12.8247 -1.6652

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