GENERAL INFO

Title: 000299580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O2
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: -842.473397900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0297 -4.1836 0.3203 5.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4968 -113.8450 -115.8656 -4.7372 -1.8822 -2.0336

JOB |

Energies

Energy Value Units
SCF Done: -842.473340939 Eh
Zero-point correction 0.323470 Eh
Thermal correction to Energy 0.342465 Eh
Thermal correction to Enthalpy 0.343410 Eh
Thermal correction to Gibbs Free Energy 0.273955 Eh
Sum of electronic and zero-point Energies -842.149871 Eh
Sum of electronic and thermal Energies -842.130875 Eh
Sum of electronic and thermal Enthalpies -842.129931 Eh
Sum of electronic and thermal Free Energies -842.199386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2724 3.4172 2.0959 5.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5905 -113.8885 -116.8466 2.4740 3.7220 0.7100

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