GENERAL INFO

Title: 000054334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -574.602174837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4960 0.5198 -1.6183 3.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7778 -73.1601 -81.1469 2.2283 -2.1739 -1.6615

JOB |

Energies

Energy Value Units
SCF Done: -574.602161180 Eh
Zero-point correction 0.244947 Eh
Thermal correction to Energy 0.259303 Eh
Thermal correction to Enthalpy 0.260247 Eh
Thermal correction to Gibbs Free Energy 0.203094 Eh
Sum of electronic and zero-point Energies -574.357215 Eh
Sum of electronic and thermal Energies -574.342858 Eh
Sum of electronic and thermal Enthalpies -574.341914 Eh
Sum of electronic and thermal Free Energies -574.399067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4546 1.5317 -0.9105 3.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7366 -75.1909 -79.2003 2.5686 0.3575 3.8848

Report data Creative Commons License
This HTML file Creative Commons License