GENERAL INFO

Title: 000021493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14288
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: -615.091683393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0663 3.9761 -0.4022 3.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0526 -95.2951 -84.7177 0.3668 1.1108 1.3616

JOB |

Energies

Energy Value Units
SCF Done: -615.091712464 Eh
Zero-point correction 0.301968 Eh
Thermal correction to Energy 0.315306 Eh
Thermal correction to Enthalpy 0.316250 Eh
Thermal correction to Gibbs Free Energy 0.262066 Eh
Sum of electronic and zero-point Energies -614.789745 Eh
Sum of electronic and thermal Energies -614.776406 Eh
Sum of electronic and thermal Enthalpies -614.775462 Eh
Sum of electronic and thermal Free Energies -614.829647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0123 -3.9966 0.0094 3.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0501 -95.7693 -84.5502 -0.0122 -1.1525 0.0350

Report data Creative Commons License
This HTML file Creative Commons License