GENERAL INFO

Title: 000293331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O
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: -767.224194485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7004 -0.3703 -0.7290 2.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2442 -108.8136 -101.4884 -4.7951 1.3763 -6.6558

JOB |

Energies

Energy Value Units
SCF Done: -767.224133019 Eh
Zero-point correction 0.319467 Eh
Thermal correction to Energy 0.337460 Eh
Thermal correction to Enthalpy 0.338404 Eh
Thermal correction to Gibbs Free Energy 0.272503 Eh
Sum of electronic and zero-point Energies -766.904666 Eh
Sum of electronic and thermal Energies -766.886673 Eh
Sum of electronic and thermal Enthalpies -766.885729 Eh
Sum of electronic and thermal Free Energies -766.951630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7373 -0.0496 0.6807 2.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9403 -97.1872 -112.3675 5.6643 1.8418 -2.8640

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