GENERAL INFO

Title: 000044430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -651.933413378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3922 -3.7480 0.4847 5.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1080 -96.9486 -87.3671 0.3058 -2.3485 0.2634

JOB |

Energies

Energy Value Units
SCF Done: -651.933401329 Eh
Zero-point correction 0.280585 Eh
Thermal correction to Energy 0.296205 Eh
Thermal correction to Enthalpy 0.297150 Eh
Thermal correction to Gibbs Free Energy 0.234868 Eh
Sum of electronic and zero-point Energies -651.652816 Eh
Sum of electronic and thermal Energies -651.637196 Eh
Sum of electronic and thermal Enthalpies -651.636252 Eh
Sum of electronic and thermal Free Energies -651.698534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5592 3.5791 0.5599 5.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4870 -96.7200 -87.4545 -1.2343 1.9988 -0.7701

Report data Creative Commons License
This HTML file Creative Commons License