GENERAL INFO

Title: 000087745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -649.689340371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -6.3464 0.0238 6.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8838 -94.5265 -82.6169 0.1413 33.8820 0.0454

JOB |

Energies

Energy Value Units
SCF Done: -649.689347752 Eh
Zero-point correction 0.246777 Eh
Thermal correction to Energy 0.263653 Eh
Thermal correction to Enthalpy 0.264597 Eh
Thermal correction to Gibbs Free Energy 0.197430 Eh
Sum of electronic and zero-point Energies -649.442571 Eh
Sum of electronic and thermal Energies -649.425695 Eh
Sum of electronic and thermal Enthalpies -649.424751 Eh
Sum of electronic and thermal Free Energies -649.491918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -6.3465 -0.0181 6.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0655 -95.3742 -84.4345 -0.1085 34.1613 -0.0298

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