GENERAL INFO

Title: 000122427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -843.659301535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5963 -3.3393 0.7095 3.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0940 -105.8504 -117.3859 2.5575 -4.3698 -2.3210

JOB |

Energies

Energy Value Units
SCF Done: -843.659229690 Eh
Zero-point correction 0.348474 Eh
Thermal correction to Energy 0.367733 Eh
Thermal correction to Enthalpy 0.368677 Eh
Thermal correction to Gibbs Free Energy 0.299950 Eh
Sum of electronic and zero-point Energies -843.310755 Eh
Sum of electronic and thermal Energies -843.291497 Eh
Sum of electronic and thermal Enthalpies -843.290552 Eh
Sum of electronic and thermal Free Energies -843.359280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6096 3.3740 0.5050 3.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8126 -105.0688 -117.8725 3.2079 3.6620 1.2850

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