GENERAL INFO

Title: 000180904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 3
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: -1069.78057117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0237 -1.0419 0.5268 2.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2398 -133.7519 -138.3643 -4.3507 7.7867 0.0665

JOB |

Energies

Energy Value Units
SCF Done: -1069.78057884 Eh
Zero-point correction 0.350058 Eh
Thermal correction to Energy 0.371435 Eh
Thermal correction to Enthalpy 0.372380 Eh
Thermal correction to Gibbs Free Energy 0.298358 Eh
Sum of electronic and zero-point Energies -1069.430521 Eh
Sum of electronic and thermal Energies -1069.409143 Eh
Sum of electronic and thermal Enthalpies -1069.408199 Eh
Sum of electronic and thermal Free Energies -1069.482220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7268 1.2838 0.9096 2.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3777 -141.1178 -135.3776 9.3946 1.2524 0.0575

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