GENERAL INFO

Title: 000192731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114495
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: -729.506966288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 1.9662 1.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0611 -120.4363 -97.6410 11.4245 -0.0008 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -729.506966328 Eh
Zero-point correction 0.329614 Eh
Thermal correction to Energy 0.347653 Eh
Thermal correction to Enthalpy 0.348598 Eh
Thermal correction to Gibbs Free Energy 0.282472 Eh
Sum of electronic and zero-point Energies -729.177353 Eh
Sum of electronic and thermal Energies -729.159313 Eh
Sum of electronic and thermal Enthalpies -729.158369 Eh
Sum of electronic and thermal Free Energies -729.224494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 1.9662 1.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0618 -120.4356 -98.0431 11.4255 0.0008 -0.0014

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