GENERAL INFO

Title: 000288692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183968
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: -1240.00317567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7142 1.8553 1.8095 3.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5245 -143.9739 -147.1940 -0.5593 -9.1792 -0.6390

JOB |

Energies

Energy Value Units
SCF Done: -1240.00304424 Eh
Zero-point correction 0.347511 Eh
Thermal correction to Energy 0.370395 Eh
Thermal correction to Enthalpy 0.371339 Eh
Thermal correction to Gibbs Free Energy 0.290293 Eh
Sum of electronic and zero-point Energies -1239.655533 Eh
Sum of electronic and thermal Energies -1239.632650 Eh
Sum of electronic and thermal Enthalpies -1239.631705 Eh
Sum of electronic and thermal Free Energies -1239.712752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5900 1.4857 2.2732 3.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7227 -143.5944 -147.8106 2.0797 -7.8792 0.1817

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