GENERAL INFO

Title: 000049616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33225
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: -946.280205248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2877 -1.3523 -1.2313 1.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2696 -136.2937 -129.1035 1.0419 0.9976 0.3341

JOB |

Energies

Energy Value Units
SCF Done: -946.280225791 Eh
Zero-point correction 0.448227 Eh
Thermal correction to Energy 0.472065 Eh
Thermal correction to Enthalpy 0.473009 Eh
Thermal correction to Gibbs Free Energy 0.394601 Eh
Sum of electronic and zero-point Energies -945.831999 Eh
Sum of electronic and thermal Energies -945.808161 Eh
Sum of electronic and thermal Enthalpies -945.807217 Eh
Sum of electronic and thermal Free Energies -945.885624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2685 -1.3973 1.1848 1.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4037 -136.3283 -129.2891 -0.8071 0.7050 -0.4583

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