GENERAL INFO

Title: 000119553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 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: -1112.44175944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2764 -0.1270 -0.3973 1.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2309 -153.3750 -159.6561 -2.1562 19.1198 15.3508

JOB |

Energies

Energy Value Units
SCF Done: -1112.44175598 Eh
Zero-point correction 0.431168 Eh
Thermal correction to Energy 0.456824 Eh
Thermal correction to Enthalpy 0.457768 Eh
Thermal correction to Gibbs Free Energy 0.370042 Eh
Sum of electronic and zero-point Energies -1112.010588 Eh
Sum of electronic and thermal Energies -1111.984932 Eh
Sum of electronic and thermal Enthalpies -1111.983988 Eh
Sum of electronic and thermal Free Energies -1112.071714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2606 0.2073 0.4138 1.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6276 -153.1626 -160.0966 1.9578 -20.0612 14.1402

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