GENERAL INFO

Title: 000163570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100963
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: -611.483485846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7451 4.4890 -1.9876 4.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1308 -90.7452 -81.0371 1.5652 5.3749 -3.1274

JOB |

Energies

Energy Value Units
SCF Done: -611.483505878 Eh
Zero-point correction 0.230828 Eh
Thermal correction to Energy 0.244044 Eh
Thermal correction to Enthalpy 0.244988 Eh
Thermal correction to Gibbs Free Energy 0.189628 Eh
Sum of electronic and zero-point Energies -611.252678 Eh
Sum of electronic and thermal Energies -611.239462 Eh
Sum of electronic and thermal Enthalpies -611.238518 Eh
Sum of electronic and thermal Free Energies -611.293878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8981 -4.2261 -2.4472 4.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6190 -91.0603 -80.5700 3.5497 -4.7908 1.8184

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