GENERAL INFO

Title: 000017665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11564
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: -612.643591855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2394 -2.9711 -0.4929 3.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9212 -88.2302 -88.9344 -6.2980 -3.8779 -2.1298

JOB |

Energies

Energy Value Units
SCF Done: -612.643591579 Eh
Zero-point correction 0.252014 Eh
Thermal correction to Energy 0.266348 Eh
Thermal correction to Enthalpy 0.267292 Eh
Thermal correction to Gibbs Free Energy 0.209482 Eh
Sum of electronic and zero-point Energies -612.391578 Eh
Sum of electronic and thermal Energies -612.377244 Eh
Sum of electronic and thermal Enthalpies -612.376299 Eh
Sum of electronic and thermal Free Energies -612.434110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2215 -3.0228 0.1283 3.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8472 -89.2783 -88.0917 -7.5482 -1.9612 -1.8102

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