GENERAL INFO

Title: 000209569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -653.112138742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3441 -2.5509 -0.4858 3.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3491 -88.0105 -97.7753 -1.0161 -1.1461 -3.8726

JOB |

Energies

Energy Value Units
SCF Done: -653.112071136 Eh
Zero-point correction 0.302560 Eh
Thermal correction to Energy 0.318117 Eh
Thermal correction to Enthalpy 0.319062 Eh
Thermal correction to Gibbs Free Energy 0.257986 Eh
Sum of electronic and zero-point Energies -652.809511 Eh
Sum of electronic and thermal Energies -652.793954 Eh
Sum of electronic and thermal Enthalpies -652.793010 Eh
Sum of electronic and thermal Free Energies -652.854085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5138 -2.3649 -0.5730 3.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1356 -94.0356 -92.0156 1.3065 -1.0327 5.9285

Report data Creative Commons License
This HTML file Creative Commons License