GENERAL INFO

Title: 000144498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -611.461662404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2601 3.7034 -0.1177 4.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8953 -83.0864 -80.4565 -0.9144 8.3994 2.6242

JOB |

Energies

Energy Value Units
SCF Done: -611.461642247 Eh
Zero-point correction 0.230772 Eh
Thermal correction to Energy 0.244047 Eh
Thermal correction to Enthalpy 0.244991 Eh
Thermal correction to Gibbs Free Energy 0.188829 Eh
Sum of electronic and zero-point Energies -611.230870 Eh
Sum of electronic and thermal Energies -611.217595 Eh
Sum of electronic and thermal Enthalpies -611.216651 Eh
Sum of electronic and thermal Free Energies -611.272813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5540 -0.9261 -3.3849 4.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8493 -81.6068 -82.6524 8.7217 -0.3951 -2.4739

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