GENERAL INFO

Title: 000228640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O
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: -767.308612426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3797 4.6978 -0.5458 5.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3750 -113.8485 -102.6889 -10.5871 -3.9897 0.2359

JOB |

Energies

Energy Value Units
SCF Done: -767.308574147 Eh
Zero-point correction 0.326505 Eh
Thermal correction to Energy 0.340796 Eh
Thermal correction to Enthalpy 0.341740 Eh
Thermal correction to Gibbs Free Energy 0.285778 Eh
Sum of electronic and zero-point Energies -766.982069 Eh
Sum of electronic and thermal Energies -766.967778 Eh
Sum of electronic and thermal Enthalpies -766.966834 Eh
Sum of electronic and thermal Free Energies -767.022796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2789 -4.6999 0.9774 5.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7263 -114.1788 -102.7799 11.2563 2.9142 1.2719

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