GENERAL INFO

Title: 000144768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79808
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: -1069.78022184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0789 0.8709 0.2082 4.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7942 -137.0320 -143.1621 28.6889 0.9731 -0.5194

JOB |

Energies

Energy Value Units
SCF Done: -1069.78021432 Eh
Zero-point correction 0.346781 Eh
Thermal correction to Energy 0.370607 Eh
Thermal correction to Enthalpy 0.371551 Eh
Thermal correction to Gibbs Free Energy 0.288652 Eh
Sum of electronic and zero-point Energies -1069.433433 Eh
Sum of electronic and thermal Energies -1069.409607 Eh
Sum of electronic and thermal Enthalpies -1069.408663 Eh
Sum of electronic and thermal Free Energies -1069.491562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1026 -0.7781 -0.0155 4.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7797 -135.7771 -143.1185 -29.1766 0.0992 -0.0037

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