GENERAL INFO

Title: 000127417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1019.06674037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0180 -0.4239 -4.2808 4.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2867 -133.2459 -153.1370 -0.0830 -3.6525 -3.0493

JOB |

Energies

Energy Value Units
SCF Done: -1019.06673148 Eh
Zero-point correction 0.408858 Eh
Thermal correction to Energy 0.431956 Eh
Thermal correction to Enthalpy 0.432900 Eh
Thermal correction to Gibbs Free Energy 0.353593 Eh
Sum of electronic and zero-point Energies -1018.657873 Eh
Sum of electronic and thermal Energies -1018.634775 Eh
Sum of electronic and thermal Enthalpies -1018.633831 Eh
Sum of electronic and thermal Free Energies -1018.713139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0245 0.1585 -4.2971 4.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7079 -132.9489 -153.4726 0.1830 2.7094 1.8451

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