GENERAL INFO

Title: 000291057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182174
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: -610.320583653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2029 7.4683 1.3017 7.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7531 -89.0223 -84.2685 1.2556 1.4218 0.4758

JOB |

Energies

Energy Value Units
SCF Done: -610.320564254 Eh
Zero-point correction 0.209041 Eh
Thermal correction to Energy 0.221389 Eh
Thermal correction to Enthalpy 0.222333 Eh
Thermal correction to Gibbs Free Energy 0.169317 Eh
Sum of electronic and zero-point Energies -610.111523 Eh
Sum of electronic and thermal Energies -610.099176 Eh
Sum of electronic and thermal Enthalpies -610.098231 Eh
Sum of electronic and thermal Free Energies -610.151248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1813 -7.5812 -0.0578 7.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8611 -89.4574 -84.5043 -0.2679 -1.4468 1.6963

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