GENERAL INFO

Title: 000115603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -650.912856633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2128 -2.0148 0.2620 2.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2412 -88.2118 -82.4784 7.7573 -1.8343 2.6499

JOB |

Energies

Energy Value Units
SCF Done: -650.912889068 Eh
Zero-point correction 0.273212 Eh
Thermal correction to Energy 0.286748 Eh
Thermal correction to Enthalpy 0.287692 Eh
Thermal correction to Gibbs Free Energy 0.233173 Eh
Sum of electronic and zero-point Energies -650.639677 Eh
Sum of electronic and thermal Energies -650.626141 Eh
Sum of electronic and thermal Enthalpies -650.625197 Eh
Sum of electronic and thermal Free Energies -650.679716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1970 2.0298 0.2136 2.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0744 -88.3004 -82.3730 7.6057 1.7506 -2.5880

Report data Creative Commons License
This HTML file Creative Commons License