GENERAL INFO

Title: 000036545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23749
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: -843.658394838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7552 2.0449 -2.4898 3.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2907 -110.3110 -115.6393 1.6350 -0.6534 -1.9528

JOB |

Energies

Energy Value Units
SCF Done: -843.658387681 Eh
Zero-point correction 0.347990 Eh
Thermal correction to Energy 0.367011 Eh
Thermal correction to Enthalpy 0.367955 Eh
Thermal correction to Gibbs Free Energy 0.298901 Eh
Sum of electronic and zero-point Energies -843.310397 Eh
Sum of electronic and thermal Energies -843.291377 Eh
Sum of electronic and thermal Enthalpies -843.290433 Eh
Sum of electronic and thermal Free Energies -843.359487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6895 2.6169 1.9044 3.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3995 -109.7978 -116.6343 -1.6100 -1.1993 0.2398

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