GENERAL INFO

Title: 000295052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O
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: -691.219107895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5381 4.3539 1.2472 4.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7310 -97.6810 -99.4391 0.2132 3.7199 3.9574

JOB |

Energies

Energy Value Units
SCF Done: -691.219094306 Eh
Zero-point correction 0.308452 Eh
Thermal correction to Energy 0.325149 Eh
Thermal correction to Enthalpy 0.326093 Eh
Thermal correction to Gibbs Free Energy 0.262540 Eh
Sum of electronic and zero-point Energies -690.910642 Eh
Sum of electronic and thermal Energies -690.893946 Eh
Sum of electronic and thermal Enthalpies -690.893002 Eh
Sum of electronic and thermal Free Energies -690.956554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6433 4.2659 -1.4062 4.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4237 -98.4528 -99.0544 1.1072 3.8746 -3.7721

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