GENERAL INFO

Title: 000234185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O
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: -692.286272637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3183 -0.5048 1.1170 1.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5096 -97.1433 -97.8394 -5.7615 3.7321 2.4546

JOB |

Energies

Energy Value Units
SCF Done: -692.286243735 Eh
Zero-point correction 0.324073 Eh
Thermal correction to Energy 0.343884 Eh
Thermal correction to Enthalpy 0.344828 Eh
Thermal correction to Gibbs Free Energy 0.272881 Eh
Sum of electronic and zero-point Energies -691.962170 Eh
Sum of electronic and thermal Energies -691.942360 Eh
Sum of electronic and thermal Enthalpies -691.941416 Eh
Sum of electronic and thermal Free Energies -692.013363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2856 0.4059 1.1928 1.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3241 -96.7308 -98.5525 -5.3748 -4.1347 -2.5336

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