GENERAL INFO

Title: 000202708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -652.200600487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8304 0.9623 5.7751 6.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3362 -75.2540 -90.7676 -1.7154 -10.2067 6.5517

JOB |

Energies

Energy Value Units
SCF Done: -652.200599651 Eh
Zero-point correction 0.293232 Eh
Thermal correction to Energy 0.310787 Eh
Thermal correction to Enthalpy 0.311731 Eh
Thermal correction to Gibbs Free Energy 0.246584 Eh
Sum of electronic and zero-point Energies -651.907367 Eh
Sum of electronic and thermal Energies -651.889812 Eh
Sum of electronic and thermal Enthalpies -651.888868 Eh
Sum of electronic and thermal Free Energies -651.954015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0561 0.8995 -5.6293 6.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7371 -73.7623 -92.3842 -1.3027 -9.3067 -6.7614

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