GENERAL INFO

Title: 000298416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O2
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: -805.532311807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2184 2.6382 0.5841 2.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0914 -124.8875 -103.4147 -13.5764 -1.4972 -4.2365

JOB |

Energies

Energy Value Units
SCF Done: -805.532167177 Eh
Zero-point correction 0.343503 Eh
Thermal correction to Energy 0.360666 Eh
Thermal correction to Enthalpy 0.361610 Eh
Thermal correction to Gibbs Free Energy 0.297998 Eh
Sum of electronic and zero-point Energies -805.188664 Eh
Sum of electronic and thermal Energies -805.171501 Eh
Sum of electronic and thermal Enthalpies -805.170557 Eh
Sum of electronic and thermal Free Energies -805.234170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2036 -2.3738 1.3056 2.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9786 -121.1569 -107.4274 -12.4881 5.2011 9.4513

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