GENERAL INFO

Title: 000036659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23744
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: -1069.77822466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8216 -0.0551 -0.7410 4.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5997 -143.4339 -141.0715 -19.8923 0.6418 -9.7222

JOB |

Energies

Energy Value Units
SCF Done: -1069.77825602 Eh
Zero-point correction 0.350377 Eh
Thermal correction to Energy 0.373167 Eh
Thermal correction to Enthalpy 0.374111 Eh
Thermal correction to Gibbs Free Energy 0.295353 Eh
Sum of electronic and zero-point Energies -1069.427879 Eh
Sum of electronic and thermal Energies -1069.405089 Eh
Sum of electronic and thermal Enthalpies -1069.404145 Eh
Sum of electronic and thermal Free Energies -1069.482903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7757 0.8637 -0.4902 4.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2939 -151.7423 -138.4468 -17.8310 -5.3561 7.1762

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