GENERAL INFO

Title: 000243899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O2
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: -651.021659590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8245 -2.2544 -0.0658 5.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7764 -84.9854 -83.1885 10.3921 9.5253 0.3796

JOB |

Energies

Energy Value Units
SCF Done: -651.021762335 Eh
Zero-point correction 0.274701 Eh
Thermal correction to Energy 0.290055 Eh
Thermal correction to Enthalpy 0.290999 Eh
Thermal correction to Gibbs Free Energy 0.230851 Eh
Sum of electronic and zero-point Energies -650.747061 Eh
Sum of electronic and thermal Energies -650.731707 Eh
Sum of electronic and thermal Enthalpies -650.730763 Eh
Sum of electronic and thermal Free Energies -650.790911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7295 2.3991 -0.4851 5.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5445 -84.5670 -84.0143 -11.1127 -8.3262 0.7225

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