GENERAL INFO

Title: 000095262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61138
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: -649.680089994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -0.0006 0.6311 0.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1327 -93.9386 -84.0019 -25.2895 -0.0125 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -649.680079454 Eh
Zero-point correction 0.247666 Eh
Thermal correction to Energy 0.263395 Eh
Thermal correction to Enthalpy 0.264339 Eh
Thermal correction to Gibbs Free Energy 0.200189 Eh
Sum of electronic and zero-point Energies -649.432413 Eh
Sum of electronic and thermal Energies -649.416685 Eh
Sum of electronic and thermal Enthalpies -649.415741 Eh
Sum of electronic and thermal Free Energies -649.479890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.0003 -0.6312 0.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2487 -92.8220 -83.9322 26.1296 0.0041 -0.0013

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