GENERAL INFO

Title: 000252284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O2
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: -804.349346250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3036 -3.1414 -2.9816 4.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5361 -98.2325 -111.1077 6.3744 -11.2066 6.7510

JOB |

Energies

Energy Value Units
SCF Done: -804.349338544 Eh
Zero-point correction 0.318682 Eh
Thermal correction to Energy 0.337355 Eh
Thermal correction to Enthalpy 0.338299 Eh
Thermal correction to Gibbs Free Energy 0.268896 Eh
Sum of electronic and zero-point Energies -804.030657 Eh
Sum of electronic and thermal Energies -804.011984 Eh
Sum of electronic and thermal Enthalpies -804.011040 Eh
Sum of electronic and thermal Free Energies -804.080442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2892 -3.1975 2.9226 4.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1942 -97.7280 -110.7426 -7.2484 -11.0734 -6.1518

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