GENERAL INFO

Title: 000029088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22676
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: -1069.78388028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2936 -2.3151 -3.3299 4.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2987 -127.8240 -143.8062 -10.2240 -22.2349 5.6037

JOB |

Energies

Energy Value Units
SCF Done: -1069.78383967 Eh
Zero-point correction 0.352353 Eh
Thermal correction to Energy 0.373387 Eh
Thermal correction to Enthalpy 0.374332 Eh
Thermal correction to Gibbs Free Energy 0.301219 Eh
Sum of electronic and zero-point Energies -1069.431487 Eh
Sum of electronic and thermal Energies -1069.410452 Eh
Sum of electronic and thermal Enthalpies -1069.409508 Eh
Sum of electronic and thermal Free Energies -1069.482621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1205 2.3891 3.3403 4.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7433 -127.2041 -142.5932 9.8328 21.7934 6.3243

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