GENERAL INFO

Title: 000198860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 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: -632.253557635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0099 0.4740 -0.1299 1.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3168 -77.6294 -87.0354 -0.8726 -2.3233 0.4370

JOB |

Energies

Energy Value Units
SCF Done: -632.253558500 Eh
Zero-point correction 0.225747 Eh
Thermal correction to Energy 0.238973 Eh
Thermal correction to Enthalpy 0.239917 Eh
Thermal correction to Gibbs Free Energy 0.183725 Eh
Sum of electronic and zero-point Energies -632.027812 Eh
Sum of electronic and thermal Energies -632.014586 Eh
Sum of electronic and thermal Enthalpies -632.013642 Eh
Sum of electronic and thermal Free Energies -632.069833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9484 0.4743 0.3720 1.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0570 -77.9444 -87.0878 1.0372 -1.1304 1.9354

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