GENERAL INFO

Title: 000132806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1017.88810916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9294 -1.1856 -2.4612 5.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2311 -139.9805 -140.3262 -6.7413 11.2375 1.7842

JOB |

Energies

Energy Value Units
SCF Done: -1017.88809864 Eh
Zero-point correction 0.386518 Eh
Thermal correction to Energy 0.409563 Eh
Thermal correction to Enthalpy 0.410507 Eh
Thermal correction to Gibbs Free Energy 0.332551 Eh
Sum of electronic and zero-point Energies -1017.501581 Eh
Sum of electronic and thermal Energies -1017.478535 Eh
Sum of electronic and thermal Enthalpies -1017.477591 Eh
Sum of electronic and thermal Free Energies -1017.555547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6660 1.0818 -2.9688 5.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3406 -144.4665 -140.0712 -2.0834 6.7099 3.2245

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