GENERAL INFO

Title: 000023155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 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: -1163.19198595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4532 -1.9916 -5.1033 6.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9864 -149.2344 -142.6713 1.3269 7.7182 -3.6944

JOB |

Energies

Energy Value Units
SCF Done: -1163.19196456 Eh
Zero-point correction 0.375465 Eh
Thermal correction to Energy 0.399218 Eh
Thermal correction to Enthalpy 0.400162 Eh
Thermal correction to Gibbs Free Energy 0.319626 Eh
Sum of electronic and zero-point Energies -1162.816499 Eh
Sum of electronic and thermal Energies -1162.792747 Eh
Sum of electronic and thermal Enthalpies -1162.791802 Eh
Sum of electronic and thermal Free Energies -1162.872339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9520 0.6634 5.7254 6.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0162 -146.8903 -143.9201 0.3875 -8.0951 -4.7017

Report data Creative Commons License
This HTML file Creative Commons License