GENERAL INFO

Title: 000283362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O2
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: -766.293897553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0130 -3.3901 2.1635 5.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4153 -117.2387 -102.6989 -1.2083 -25.6129 2.2219

JOB |

Energies

Energy Value Units
SCF Done: -766.293839477 Eh
Zero-point correction 0.308064 Eh
Thermal correction to Energy 0.327628 Eh
Thermal correction to Enthalpy 0.328572 Eh
Thermal correction to Gibbs Free Energy 0.255044 Eh
Sum of electronic and zero-point Energies -765.985775 Eh
Sum of electronic and thermal Energies -765.966212 Eh
Sum of electronic and thermal Enthalpies -765.965268 Eh
Sum of electronic and thermal Free Energies -766.038795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0281 -3.6910 -1.5582 5.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5035 -118.1491 -102.0735 -3.2333 -25.3124 0.2349

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