GENERAL INFO

Title: 000107009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.649544976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5651 1.6598 -0.3162 3.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8260 -57.6346 -63.0033 7.0025 0.4312 -1.3000

JOB |

Energies

Energy Value Units
SCF Done: -519.649505862 Eh
Zero-point correction 0.242079 Eh
Thermal correction to Energy 0.254940 Eh
Thermal correction to Enthalpy 0.255884 Eh
Thermal correction to Gibbs Free Energy 0.202108 Eh
Sum of electronic and zero-point Energies -519.407427 Eh
Sum of electronic and thermal Energies -519.394566 Eh
Sum of electronic and thermal Enthalpies -519.393622 Eh
Sum of electronic and thermal Free Energies -519.447398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1934 -1.3491 -0.6017 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3416 -58.3306 -62.4587 6.7329 0.2655 1.9197

Report data Creative Commons License
This HTML file Creative Commons License