GENERAL INFO

Title: 000221302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129755
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: -675.166889893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8532 -3.2216 2.4486 4.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1111 -102.3859 -96.4959 7.1248 -6.4926 3.4784

JOB |

Energies

Energy Value Units
SCF Done: -675.166899338 Eh
Zero-point correction 0.318550 Eh
Thermal correction to Energy 0.336505 Eh
Thermal correction to Enthalpy 0.337449 Eh
Thermal correction to Gibbs Free Energy 0.270923 Eh
Sum of electronic and zero-point Energies -674.848349 Eh
Sum of electronic and thermal Energies -674.830394 Eh
Sum of electronic and thermal Enthalpies -674.829450 Eh
Sum of electronic and thermal Free Energies -674.895977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7841 3.7760 -1.4940 4.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8414 -105.0292 -94.7602 -8.0476 4.5906 1.4116

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