GENERAL INFO

Title: 000115472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1059.49981819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7351 1.9471 1.7184 2.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3771 -139.9345 -149.0655 -1.0396 -1.5394 -3.9031

JOB |

Energies

Energy Value Units
SCF Done: -1059.49965541 Eh
Zero-point correction 0.456332 Eh
Thermal correction to Energy 0.482504 Eh
Thermal correction to Enthalpy 0.483448 Eh
Thermal correction to Gibbs Free Energy 0.399600 Eh
Sum of electronic and zero-point Energies -1059.043324 Eh
Sum of electronic and thermal Energies -1059.017151 Eh
Sum of electronic and thermal Enthalpies -1059.016207 Eh
Sum of electronic and thermal Free Energies -1059.100055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5191 1.9795 1.7589 2.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5038 -139.6842 -149.6651 -0.7281 -1.7450 -3.6263

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