GENERAL INFO

Title: 000226948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143596
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: -675.167689477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0297 3.5641 -1.3339 3.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2556 -103.7454 -94.4611 -2.3759 2.6825 0.8465

JOB |

Energies

Energy Value Units
SCF Done: -675.167684510 Eh
Zero-point correction 0.317913 Eh
Thermal correction to Energy 0.335784 Eh
Thermal correction to Enthalpy 0.336728 Eh
Thermal correction to Gibbs Free Energy 0.272323 Eh
Sum of electronic and zero-point Energies -674.849771 Eh
Sum of electronic and thermal Energies -674.831901 Eh
Sum of electronic and thermal Enthalpies -674.830956 Eh
Sum of electronic and thermal Free Energies -674.895361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1962 3.4940 1.4966 3.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9750 -100.6530 -98.4657 -2.3416 0.6287 -5.0772

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