GENERAL INFO

Title: 000062709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 1
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: -946.277345631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2070 0.6440 0.7770 1.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5474 -134.9189 -144.5528 1.1846 4.3442 -0.0891

JOB |

Energies

Energy Value Units
SCF Done: -946.277298044 Eh
Zero-point correction 0.448359 Eh
Thermal correction to Energy 0.471907 Eh
Thermal correction to Enthalpy 0.472851 Eh
Thermal correction to Gibbs Free Energy 0.396829 Eh
Sum of electronic and zero-point Energies -945.828939 Eh
Sum of electronic and thermal Energies -945.805391 Eh
Sum of electronic and thermal Enthalpies -945.804447 Eh
Sum of electronic and thermal Free Energies -945.880470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1887 -0.6000 -0.8161 1.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3882 -134.9374 -144.6274 -1.3518 -4.0382 0.8455

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