GENERAL INFO

Title: 000239648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O
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: -654.287061428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6712 -0.7691 -0.6618 1.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4001 -89.4707 -94.8284 0.8193 -2.4255 1.9374

JOB |

Energies

Energy Value Units
SCF Done: -654.287052257 Eh
Zero-point correction 0.325462 Eh
Thermal correction to Energy 0.341174 Eh
Thermal correction to Enthalpy 0.342118 Eh
Thermal correction to Gibbs Free Energy 0.283646 Eh
Sum of electronic and zero-point Energies -653.961590 Eh
Sum of electronic and thermal Energies -653.945878 Eh
Sum of electronic and thermal Enthalpies -653.944934 Eh
Sum of electronic and thermal Free Energies -654.003406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6723 0.7771 -0.6514 1.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4641 -89.4674 -94.8834 0.8466 2.2954 -1.9342

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