GENERAL INFO

Title: 000107234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 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: -596.871325354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9114 1.1267 -1.5930 2.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3088 -78.6591 -82.9213 -2.7156 7.6336 -0.1610

JOB |

Energies

Energy Value Units
SCF Done: -596.871371627 Eh
Zero-point correction 0.279569 Eh
Thermal correction to Energy 0.294219 Eh
Thermal correction to Enthalpy 0.295163 Eh
Thermal correction to Gibbs Free Energy 0.235626 Eh
Sum of electronic and zero-point Energies -596.591803 Eh
Sum of electronic and thermal Energies -596.577153 Eh
Sum of electronic and thermal Enthalpies -596.576209 Eh
Sum of electronic and thermal Free Energies -596.635746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8612 1.9451 -0.3355 2.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0159 -82.3831 -79.5975 7.9419 0.9555 -1.4888

Report data Creative Commons License
This HTML file Creative Commons License