GENERAL INFO

Title: 000291931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O
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: -610.267985043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2477 4.6820 0.0579 5.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0562 -78.4451 -84.6909 22.8416 0.4253 0.2092

JOB |

Energies

Energy Value Units
SCF Done: -610.267990457 Eh
Zero-point correction 0.207671 Eh
Thermal correction to Energy 0.219312 Eh
Thermal correction to Enthalpy 0.220257 Eh
Thermal correction to Gibbs Free Energy 0.168889 Eh
Sum of electronic and zero-point Energies -610.060320 Eh
Sum of electronic and thermal Energies -610.048678 Eh
Sum of electronic and thermal Enthalpies -610.047734 Eh
Sum of electronic and thermal Free Energies -610.099101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1526 4.7268 0.0027 5.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9738 -79.1012 -84.6962 -22.4824 -0.0110 -0.0020

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