GENERAL INFO

Title: 000242926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145672
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: -842.364564258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2590 -1.3863 -2.5933 2.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0539 -107.9361 -118.1987 4.4944 -2.8164 -9.1063

JOB |

Energies

Energy Value Units
SCF Done: -842.364501617 Eh
Zero-point correction 0.322294 Eh
Thermal correction to Energy 0.341635 Eh
Thermal correction to Enthalpy 0.342579 Eh
Thermal correction to Gibbs Free Energy 0.275594 Eh
Sum of electronic and zero-point Energies -842.042208 Eh
Sum of electronic and thermal Energies -842.022867 Eh
Sum of electronic and thermal Enthalpies -842.021923 Eh
Sum of electronic and thermal Free Energies -842.088907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2295 1.1065 -2.7271 2.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9335 -106.1856 -120.3302 4.6807 2.5528 7.7810

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