GENERAL INFO

Title: 000088617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -649.476587370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1563 4.0233 1.9133 4.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2054 -89.4561 -92.5790 -6.1922 -2.7124 -6.7720

JOB |

Energies

Energy Value Units
SCF Done: -649.476577390 Eh
Zero-point correction 0.233621 Eh
Thermal correction to Energy 0.247423 Eh
Thermal correction to Enthalpy 0.248368 Eh
Thermal correction to Gibbs Free Energy 0.194244 Eh
Sum of electronic and zero-point Energies -649.242957 Eh
Sum of electronic and thermal Energies -649.229154 Eh
Sum of electronic and thermal Enthalpies -649.228210 Eh
Sum of electronic and thermal Free Energies -649.282334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9635 4.1007 1.8543 4.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4830 -90.4970 -92.2789 -5.4751 -2.2024 -6.8517

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