GENERAL INFO

Title: 000058549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 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: -1132.26931311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1333 2.8828 0.2649 3.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4049 -146.4028 -149.9089 0.2540 -5.3984 1.5952

JOB |

Energies

Energy Value Units
SCF Done: -1132.26925421 Eh
Zero-point correction 0.421802 Eh
Thermal correction to Energy 0.443934 Eh
Thermal correction to Enthalpy 0.444879 Eh
Thermal correction to Gibbs Free Energy 0.370365 Eh
Sum of electronic and zero-point Energies -1131.847452 Eh
Sum of electronic and thermal Energies -1131.825320 Eh
Sum of electronic and thermal Enthalpies -1131.824376 Eh
Sum of electronic and thermal Free Energies -1131.898889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9405 1.5248 -1.3991 3.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0683 -145.6183 -151.2121 0.7969 -3.6255 -2.7484

Report data Creative Commons License
This HTML file Creative Commons License