GENERAL INFO

Title: 000295067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185765
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: -691.229282573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3720 -1.6454 3.3145 3.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8146 -91.9856 -100.5035 1.8429 -6.6887 -1.7472

JOB |

Energies

Energy Value Units
SCF Done: -691.229286470 Eh
Zero-point correction 0.305752 Eh
Thermal correction to Energy 0.324173 Eh
Thermal correction to Enthalpy 0.325117 Eh
Thermal correction to Gibbs Free Energy 0.258356 Eh
Sum of electronic and zero-point Energies -690.923534 Eh
Sum of electronic and thermal Energies -690.905114 Eh
Sum of electronic and thermal Enthalpies -690.904169 Eh
Sum of electronic and thermal Free Energies -690.970930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3441 2.2391 -2.9588 3.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1914 -91.3956 -101.1972 -3.0322 5.4428 -0.3572

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