GENERAL INFO

Title: 000157818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -728.264384348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0016 0.0199 0.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1690 -84.3087 -99.6644 -14.5554 -1.3822 -0.5175

JOB |

Energies

Energy Value Units
SCF Done: -728.264378318 Eh
Zero-point correction 0.301742 Eh
Thermal correction to Energy 0.322091 Eh
Thermal correction to Enthalpy 0.323035 Eh
Thermal correction to Gibbs Free Energy 0.248453 Eh
Sum of electronic and zero-point Energies -727.962636 Eh
Sum of electronic and thermal Energies -727.942287 Eh
Sum of electronic and thermal Enthalpies -727.941343 Eh
Sum of electronic and thermal Free Energies -728.015925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0014 -0.0199 0.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4710 -84.0293 -99.6438 13.7012 0.0890 -0.0358

Report data Creative Commons License
This HTML file Creative Commons License