GENERAL INFO

Title: 000197078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117259
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: -1057.13304220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2166 -0.8844 0.3325 2.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6346 -142.0717 -140.3062 2.7399 -3.9644 0.8803

JOB |

Energies

Energy Value Units
SCF Done: -1057.13292659 Eh
Zero-point correction 0.418259 Eh
Thermal correction to Energy 0.439465 Eh
Thermal correction to Enthalpy 0.440409 Eh
Thermal correction to Gibbs Free Energy 0.365720 Eh
Sum of electronic and zero-point Energies -1056.714668 Eh
Sum of electronic and thermal Energies -1056.693461 Eh
Sum of electronic and thermal Enthalpies -1056.692517 Eh
Sum of electronic and thermal Free Energies -1056.767207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2628 0.7771 0.2854 2.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2354 -141.8151 -140.4069 3.5095 3.5975 -0.4966

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