GENERAL INFO

Title: 000105217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -610.299509608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9236 0.9875 -0.0175 7.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4107 -78.5246 -84.3367 -18.3493 -0.9231 0.1640

JOB |

Energies

Energy Value Units
SCF Done: -610.299512981 Eh
Zero-point correction 0.206256 Eh
Thermal correction to Energy 0.219630 Eh
Thermal correction to Enthalpy 0.220575 Eh
Thermal correction to Gibbs Free Energy 0.165997 Eh
Sum of electronic and zero-point Energies -610.093257 Eh
Sum of electronic and thermal Energies -610.079883 Eh
Sum of electronic and thermal Enthalpies -610.078938 Eh
Sum of electronic and thermal Free Energies -610.133516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9350 -0.8906 0.0297 7.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6964 -78.9483 -84.3380 18.4544 -0.0360 -0.0448

Report data Creative Commons License
This HTML file Creative Commons License