GENERAL INFO

Title: 000220548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133355
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: -804.307121536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3833 -0.5716 1.9002 6.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7845 -102.4119 -114.4142 -3.2182 -14.3850 -1.7260

JOB |

Energies

Energy Value Units
SCF Done: -804.307083275 Eh
Zero-point correction 0.320151 Eh
Thermal correction to Energy 0.337367 Eh
Thermal correction to Enthalpy 0.338311 Eh
Thermal correction to Gibbs Free Energy 0.271627 Eh
Sum of electronic and zero-point Energies -803.986932 Eh
Sum of electronic and thermal Energies -803.969716 Eh
Sum of electronic and thermal Enthalpies -803.968772 Eh
Sum of electronic and thermal Free Energies -804.035456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4409 -1.2223 -1.3066 6.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7750 -111.7013 -102.4648 10.5431 2.7602 -0.4132

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