GENERAL INFO

Title: 000092409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 2
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: -1057.11984633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1179 -1.7317 -0.1102 1.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1216 -142.4340 -149.5772 5.2737 5.6387 -0.5501

JOB |

Energies

Energy Value Units
SCF Done: -1057.11988645 Eh
Zero-point correction 0.416238 Eh
Thermal correction to Energy 0.439346 Eh
Thermal correction to Enthalpy 0.440290 Eh
Thermal correction to Gibbs Free Energy 0.359414 Eh
Sum of electronic and zero-point Energies -1056.703648 Eh
Sum of electronic and thermal Energies -1056.680541 Eh
Sum of electronic and thermal Enthalpies -1056.679596 Eh
Sum of electronic and thermal Free Energies -1056.760472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0125 1.7373 0.0727 1.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5636 -141.7268 -149.8106 5.7670 -4.6179 1.2831

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