GENERAL INFO

Title: 000283083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180549
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: -1057.07737457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6643 1.7126 0.3917 4.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5195 -131.7893 -149.2532 -9.8205 1.0128 4.3055

JOB |

Energies

Energy Value Units
SCF Done: -1057.07736451 Eh
Zero-point correction 0.416506 Eh
Thermal correction to Energy 0.439154 Eh
Thermal correction to Enthalpy 0.440098 Eh
Thermal correction to Gibbs Free Energy 0.363884 Eh
Sum of electronic and zero-point Energies -1056.660858 Eh
Sum of electronic and thermal Energies -1056.638210 Eh
Sum of electronic and thermal Enthalpies -1056.637266 Eh
Sum of electronic and thermal Free Energies -1056.713481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7069 1.6054 -0.3340 4.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9149 -131.1162 -149.4419 9.0035 1.3589 -3.9417

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