GENERAL INFO

Title: 000209572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122836
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: -574.619045075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9025 0.0240 0.7164 2.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1365 -73.3600 -76.1225 0.5615 1.0925 -1.6462

JOB |

Energies

Energy Value Units
SCF Done: -574.619038152 Eh
Zero-point correction 0.246929 Eh
Thermal correction to Energy 0.260797 Eh
Thermal correction to Enthalpy 0.261741 Eh
Thermal correction to Gibbs Free Energy 0.206278 Eh
Sum of electronic and zero-point Energies -574.372109 Eh
Sum of electronic and thermal Energies -574.358241 Eh
Sum of electronic and thermal Enthalpies -574.357297 Eh
Sum of electronic and thermal Free Energies -574.412760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8574 0.0971 0.8219 2.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0199 -73.3718 -75.9634 0.2658 0.6507 -1.6482

Report data Creative Commons License
This HTML file Creative Commons License