GENERAL INFO

Title: 000179701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -612.705893765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8089 -2.7846 2.1367 3.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7455 -80.0875 -86.9428 -8.5689 4.0325 -2.4820

JOB |

Energies

Energy Value Units
SCF Done: -612.705886883 Eh
Zero-point correction 0.250373 Eh
Thermal correction to Energy 0.266010 Eh
Thermal correction to Enthalpy 0.266954 Eh
Thermal correction to Gibbs Free Energy 0.207175 Eh
Sum of electronic and zero-point Energies -612.455513 Eh
Sum of electronic and thermal Energies -612.439877 Eh
Sum of electronic and thermal Enthalpies -612.438933 Eh
Sum of electronic and thermal Free Energies -612.498712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9295 3.1287 -1.5244 3.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5277 -78.1090 -88.0066 9.0956 -1.3975 -0.3258

Report data Creative Commons License
This HTML file Creative Commons License