GENERAL INFO

Title: 000045132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1058.32460638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4265 0.2532 -0.9282 1.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6830 -144.0643 -141.2863 4.2266 1.8020 -4.3769

JOB |

Energies

Energy Value Units
SCF Done: -1058.32465853 Eh
Zero-point correction 0.438113 Eh
Thermal correction to Energy 0.462025 Eh
Thermal correction to Enthalpy 0.462969 Eh
Thermal correction to Gibbs Free Energy 0.381795 Eh
Sum of electronic and zero-point Energies -1057.886546 Eh
Sum of electronic and thermal Energies -1057.862633 Eh
Sum of electronic and thermal Enthalpies -1057.861689 Eh
Sum of electronic and thermal Free Energies -1057.942864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4836 -0.4965 -0.7183 1.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5191 -140.2423 -145.7427 2.2685 -3.0506 4.0051

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