GENERAL INFO

Title: 000258870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O2
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: -843.642940073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6787 1.4556 0.7843 1.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0918 -119.8005 -108.1234 -7.8465 -1.3279 3.9204

JOB |

Energies

Energy Value Units
SCF Done: -843.642958500 Eh
Zero-point correction 0.348649 Eh
Thermal correction to Energy 0.367882 Eh
Thermal correction to Enthalpy 0.368827 Eh
Thermal correction to Gibbs Free Energy 0.297190 Eh
Sum of electronic and zero-point Energies -843.294309 Eh
Sum of electronic and thermal Energies -843.275076 Eh
Sum of electronic and thermal Enthalpies -843.274132 Eh
Sum of electronic and thermal Free Energies -843.345768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6778 -1.0521 -1.2752 1.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4661 -107.1826 -121.0151 -2.4759 -7.0400 1.2856

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