GENERAL INFO

Title: 000200481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 1
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: -919.404749295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7555 1.0867 0.2363 1.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5657 -125.0018 -131.0389 -5.7635 0.5689 4.4483

JOB |

Energies

Energy Value Units
SCF Done: -919.404580013 Eh
Zero-point correction 0.341609 Eh
Thermal correction to Energy 0.361150 Eh
Thermal correction to Enthalpy 0.362095 Eh
Thermal correction to Gibbs Free Energy 0.290288 Eh
Sum of electronic and zero-point Energies -919.062971 Eh
Sum of electronic and thermal Energies -919.043430 Eh
Sum of electronic and thermal Enthalpies -919.042485 Eh
Sum of electronic and thermal Free Energies -919.114292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7182 -1.0385 -0.4625 1.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9607 -126.6212 -129.2933 5.5919 1.2466 5.4383

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