GENERAL INFO

Title: 000238455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O
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: -730.399729822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -4.3332 -3.0223 5.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9206 -103.7876 -98.7058 -0.7480 -2.8216 -3.1509

JOB |

Energies

Energy Value Units
SCF Done: -730.399699222 Eh
Zero-point correction 0.333372 Eh
Thermal correction to Energy 0.351544 Eh
Thermal correction to Enthalpy 0.352488 Eh
Thermal correction to Gibbs Free Energy 0.284697 Eh
Sum of electronic and zero-point Energies -730.066327 Eh
Sum of electronic and thermal Energies -730.048155 Eh
Sum of electronic and thermal Enthalpies -730.047211 Eh
Sum of electronic and thermal Free Energies -730.115002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0707 4.5459 -2.6919 5.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9291 -103.5033 -98.4852 -1.0809 2.7719 2.7838

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