GENERAL INFO

Title: 000158603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1060.68808243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8544 2.8520 1.2671 3.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9701 -171.8007 -148.1081 4.7695 9.4940 0.9297

JOB |

Energies

Energy Value Units
SCF Done: -1060.68793996 Eh
Zero-point correction 0.481544 Eh
Thermal correction to Energy 0.506896 Eh
Thermal correction to Enthalpy 0.507840 Eh
Thermal correction to Gibbs Free Energy 0.428286 Eh
Sum of electronic and zero-point Energies -1060.206396 Eh
Sum of electronic and thermal Energies -1060.181044 Eh
Sum of electronic and thermal Enthalpies -1060.180100 Eh
Sum of electronic and thermal Free Energies -1060.259654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7190 -2.9060 1.3340 3.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9237 -171.7531 -147.5106 6.1099 -10.1276 -1.2434

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