GENERAL INFO

Title: 000072739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45743
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: -1069.84863269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4066 2.0325 0.7535 4.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8054 -140.2010 -143.2213 -15.6483 -0.3895 -4.0982

JOB |

Energies

Energy Value Units
SCF Done: -1069.84863995 Eh
Zero-point correction 0.351683 Eh
Thermal correction to Energy 0.372986 Eh
Thermal correction to Enthalpy 0.373930 Eh
Thermal correction to Gibbs Free Energy 0.299235 Eh
Sum of electronic and zero-point Energies -1069.496957 Eh
Sum of electronic and thermal Energies -1069.475654 Eh
Sum of electronic and thermal Enthalpies -1069.474710 Eh
Sum of electronic and thermal Free Energies -1069.549404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4443 -2.0003 -0.6008 4.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4572 -140.4214 -142.3446 16.5267 -1.2429 -4.5017

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