GENERAL INFO

Title: 000281846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191672
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: -1057.07817416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0844 -0.1084 0.5786 0.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4100 -139.6126 -147.4464 -4.2898 -2.6294 -5.0208

JOB |

Energies

Energy Value Units
SCF Done: -1057.07816235 Eh
Zero-point correction 0.414805 Eh
Thermal correction to Energy 0.438178 Eh
Thermal correction to Enthalpy 0.439122 Eh
Thermal correction to Gibbs Free Energy 0.361885 Eh
Sum of electronic and zero-point Energies -1056.663358 Eh
Sum of electronic and thermal Energies -1056.639984 Eh
Sum of electronic and thermal Enthalpies -1056.639040 Eh
Sum of electronic and thermal Free Energies -1056.716277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0856 -0.1286 -0.5746 0.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3406 -139.3458 -147.8098 4.1223 -2.7925 4.7411

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