GENERAL INFO

Title: 000054932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 1
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: -575.738197464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5411 0.1996 3.0113 3.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2666 -75.5604 -81.8872 -1.0280 12.9011 -1.2598

JOB |

Energies

Energy Value Units
SCF Done: -575.738194998 Eh
Zero-point correction 0.263839 Eh
Thermal correction to Energy 0.280478 Eh
Thermal correction to Enthalpy 0.281422 Eh
Thermal correction to Gibbs Free Energy 0.218058 Eh
Sum of electronic and zero-point Energies -575.474356 Eh
Sum of electronic and thermal Energies -575.457717 Eh
Sum of electronic and thermal Enthalpies -575.456773 Eh
Sum of electronic and thermal Free Energies -575.520137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3728 0.2953 3.1385 3.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1617 -75.4585 -83.7989 -1.2440 12.9061 -1.2532

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