GENERAL INFO

Title: 000226949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.168670334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7942 3.8645 1.0712 4.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4942 -101.1411 -98.1549 5.1864 -0.5990 -5.6492

JOB |

Energies

Energy Value Units
SCF Done: -675.168695108 Eh
Zero-point correction 0.318821 Eh
Thermal correction to Energy 0.336795 Eh
Thermal correction to Enthalpy 0.337740 Eh
Thermal correction to Gibbs Free Energy 0.270839 Eh
Sum of electronic and zero-point Energies -674.849874 Eh
Sum of electronic and thermal Energies -674.831900 Eh
Sum of electronic and thermal Enthalpies -674.830956 Eh
Sum of electronic and thermal Free Energies -674.897856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4702 3.7638 1.5246 4.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6088 -100.8329 -99.8316 3.3571 -0.5718 -6.2362

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