GENERAL INFO

Title: 000282554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O2
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: -806.825758930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0011 0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6615 -107.7727 -108.0645 0.0974 -23.6971 0.0696

JOB |

Energies

Energy Value Units
SCF Done: -806.825730569 Eh
Zero-point correction 0.365247 Eh
Thermal correction to Energy 0.382277 Eh
Thermal correction to Enthalpy 0.383221 Eh
Thermal correction to Gibbs Free Energy 0.321830 Eh
Sum of electronic and zero-point Energies -806.460483 Eh
Sum of electronic and thermal Energies -806.443454 Eh
Sum of electronic and thermal Enthalpies -806.442509 Eh
Sum of electronic and thermal Free Energies -806.503901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0011 0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6358 -107.7720 -110.0920 0.0112 24.3958 -0.0005

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