GENERAL INFO

Title: 000198331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -610.284963192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7470 -5.1751 -0.3880 5.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2764 -83.5678 -84.2204 5.5224 0.6919 0.4987

JOB |

Energies

Energy Value Units
SCF Done: -610.284981463 Eh
Zero-point correction 0.209758 Eh
Thermal correction to Energy 0.221347 Eh
Thermal correction to Enthalpy 0.222291 Eh
Thermal correction to Gibbs Free Energy 0.171740 Eh
Sum of electronic and zero-point Energies -610.075224 Eh
Sum of electronic and thermal Energies -610.063635 Eh
Sum of electronic and thermal Enthalpies -610.062691 Eh
Sum of electronic and thermal Free Energies -610.113241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7689 5.1739 -0.2053 5.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0590 -83.8589 -84.2120 4.6350 -0.9454 -0.8980

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