GENERAL INFO

Title: 000228412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142359
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: -842.376880772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0232 -2.6245 -0.5855 3.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1596 -109.0813 -111.8472 10.3034 2.3403 1.2081

JOB |

Energies

Energy Value Units
SCF Done: -842.376938908 Eh
Zero-point correction 0.322979 Eh
Thermal correction to Energy 0.342095 Eh
Thermal correction to Enthalpy 0.343039 Eh
Thermal correction to Gibbs Free Energy 0.275936 Eh
Sum of electronic and zero-point Energies -842.053960 Eh
Sum of electronic and thermal Energies -842.034844 Eh
Sum of electronic and thermal Enthalpies -842.033900 Eh
Sum of electronic and thermal Free Energies -842.101003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2356 2.5153 0.0079 3.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7781 -110.3437 -112.2251 10.9542 -0.0207 -0.0031

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