GENERAL INFO

Title: 000288908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O3
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: -1069.72854388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8487 8.5638 0.3781 9.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2955 -131.3571 -139.4221 -21.7768 5.1443 -1.2088

JOB |

Energies

Energy Value Units
SCF Done: -1069.72853603 Eh
Zero-point correction 0.348413 Eh
Thermal correction to Energy 0.371528 Eh
Thermal correction to Enthalpy 0.372472 Eh
Thermal correction to Gibbs Free Energy 0.293344 Eh
Sum of electronic and zero-point Energies -1069.380124 Eh
Sum of electronic and thermal Energies -1069.357008 Eh
Sum of electronic and thermal Enthalpies -1069.356064 Eh
Sum of electronic and thermal Free Energies -1069.435192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9615 7.7718 1.0254 9.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5382 -127.7812 -140.2185 -17.4637 4.0958 0.3356

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