GENERAL INFO

Title: 000135221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 5
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: -1205.20492048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2654 -2.7552 -1.7370 3.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5041 -150.0068 -152.3738 11.5172 5.9667 -0.3000

JOB |

Energies

Energy Value Units
SCF Done: -1205.20495326 Eh
Zero-point correction 0.392422 Eh
Thermal correction to Energy 0.417682 Eh
Thermal correction to Enthalpy 0.418626 Eh
Thermal correction to Gibbs Free Energy 0.337720 Eh
Sum of electronic and zero-point Energies -1204.812531 Eh
Sum of electronic and thermal Energies -1204.787272 Eh
Sum of electronic and thermal Enthalpies -1204.786328 Eh
Sum of electronic and thermal Free Energies -1204.867233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2521 2.8605 -1.5594 3.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5502 -150.2925 -152.1269 11.8467 -6.0784 0.2999

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