GENERAL INFO

Title: 000115292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93879
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: -611.489522271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4060 2.0748 -0.4199 3.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5418 -67.3268 -86.8132 -4.9380 -3.5105 3.5636

JOB |

Energies

Energy Value Units
SCF Done: -611.489502041 Eh
Zero-point correction 0.230777 Eh
Thermal correction to Energy 0.244343 Eh
Thermal correction to Enthalpy 0.245287 Eh
Thermal correction to Gibbs Free Energy 0.190798 Eh
Sum of electronic and zero-point Energies -611.258725 Eh
Sum of electronic and thermal Energies -611.245159 Eh
Sum of electronic and thermal Enthalpies -611.244215 Eh
Sum of electronic and thermal Free Energies -611.298705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3511 1.8414 -1.1639 3.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9964 -66.4115 -86.8344 -5.6315 -2.4793 -1.2063

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