GENERAL INFO

Title: 000056286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 2 O 2
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: -729.447372301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4031 1.8822 -2.2529 3.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4953 -97.4801 -101.5187 -2.9878 6.1252 3.5427

JOB |

Energies

Energy Value Units
SCF Done: -729.447381647 Eh
Zero-point correction 0.331059 Eh
Thermal correction to Energy 0.348101 Eh
Thermal correction to Enthalpy 0.349045 Eh
Thermal correction to Gibbs Free Energy 0.283749 Eh
Sum of electronic and zero-point Energies -729.116322 Eh
Sum of electronic and thermal Energies -729.099281 Eh
Sum of electronic and thermal Enthalpies -729.098336 Eh
Sum of electronic and thermal Free Energies -729.163633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3851 -1.9958 -2.1646 3.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1972 -97.8650 -101.3812 -3.0548 -5.7786 -3.8412

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