GENERAL INFO

Title: 000057298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -615.060790584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3636 -2.4892 3.4486 4.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0659 -84.1179 -90.6407 4.0672 -7.0341 3.1218

JOB |

Energies

Energy Value Units
SCF Done: -615.060710136 Eh
Zero-point correction 0.298557 Eh
Thermal correction to Energy 0.313027 Eh
Thermal correction to Enthalpy 0.313971 Eh
Thermal correction to Gibbs Free Energy 0.255352 Eh
Sum of electronic and zero-point Energies -614.762153 Eh
Sum of electronic and thermal Energies -614.747683 Eh
Sum of electronic and thermal Enthalpies -614.746739 Eh
Sum of electronic and thermal Free Energies -614.805358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2600 -2.2541 3.6442 4.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5222 -83.6055 -91.7703 3.3583 -6.8212 2.7627

Report data Creative Commons License
This HTML file Creative Commons License