GENERAL INFO

Title: 000288981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO2
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: -1057.07613737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4223 1.2391 4.9114 5.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0529 -134.5598 -143.7606 1.5464 -4.7696 -4.9487

JOB |

Energies

Energy Value Units
SCF Done: -1057.07616117 Eh
Zero-point correction 0.415178 Eh
Thermal correction to Energy 0.438132 Eh
Thermal correction to Enthalpy 0.439076 Eh
Thermal correction to Gibbs Free Energy 0.359901 Eh
Sum of electronic and zero-point Energies -1056.660983 Eh
Sum of electronic and thermal Energies -1056.638029 Eh
Sum of electronic and thermal Enthalpies -1056.637085 Eh
Sum of electronic and thermal Free Energies -1056.716260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0275 0.7532 -5.0267 5.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3724 -134.4947 -144.3674 -1.1597 -6.1997 1.8187

Report data Creative Commons License
This HTML file Creative Commons License