GENERAL INFO

Title: 000062458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -639.507387809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0433 0.7801 4.1991 4.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0580 -90.9576 -101.3267 -0.2975 -14.6321 -4.2797

JOB |

Energies

Energy Value Units
SCF Done: -639.507385247 Eh
Zero-point correction 0.359393 Eh
Thermal correction to Energy 0.377373 Eh
Thermal correction to Enthalpy 0.378317 Eh
Thermal correction to Gibbs Free Energy 0.310487 Eh
Sum of electronic and zero-point Energies -639.147993 Eh
Sum of electronic and thermal Energies -639.130012 Eh
Sum of electronic and thermal Enthalpies -639.129068 Eh
Sum of electronic and thermal Free Energies -639.196898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0374 0.7947 -4.1964 4.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5268 -90.9974 -102.0418 0.4168 -15.1064 4.4754

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