GENERAL INFO

Title: 000118729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 2
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: -806.814638982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0290 -5.1589 0.0327 5.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5402 -104.6275 -113.1820 -0.3350 -27.3954 -0.1668

JOB |

Energies

Energy Value Units
SCF Done: -806.814644768 Eh
Zero-point correction 0.366119 Eh
Thermal correction to Energy 0.385149 Eh
Thermal correction to Enthalpy 0.386093 Eh
Thermal correction to Gibbs Free Energy 0.314722 Eh
Sum of electronic and zero-point Energies -806.448525 Eh
Sum of electronic and thermal Energies -806.429496 Eh
Sum of electronic and thermal Enthalpies -806.428552 Eh
Sum of electronic and thermal Free Energies -806.499923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 5.1592 -0.0041 5.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5622 -105.0445 -114.1628 0.0229 27.5291 -0.0045

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