GENERAL INFO

Title: 000042370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -750.311954490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4769 2.2136 0.7769 2.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3507 -102.7692 -100.2737 2.1824 -3.4015 -1.9945

JOB |

Energies

Energy Value Units
SCF Done: -750.311930785 Eh
Zero-point correction 0.320000 Eh
Thermal correction to Energy 0.339620 Eh
Thermal correction to Enthalpy 0.340564 Eh
Thermal correction to Gibbs Free Energy 0.270140 Eh
Sum of electronic and zero-point Energies -749.991930 Eh
Sum of electronic and thermal Energies -749.972311 Eh
Sum of electronic and thermal Enthalpies -749.971367 Eh
Sum of electronic and thermal Free Energies -750.041791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5096 -2.1358 0.9541 2.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3794 -102.4135 -100.7666 2.8421 2.9118 2.1544

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