GENERAL INFO

Title: 000113026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -593.369268947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6194 1.7033 0.0157 6.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3465 -72.8844 -69.9476 9.4746 0.1001 -0.3660

JOB |

Energies

Energy Value Units
SCF Done: -593.369261939 Eh
Zero-point correction 0.209254 Eh
Thermal correction to Energy 0.220658 Eh
Thermal correction to Enthalpy 0.221602 Eh
Thermal correction to Gibbs Free Energy 0.170821 Eh
Sum of electronic and zero-point Energies -593.160008 Eh
Sum of electronic and thermal Energies -593.148604 Eh
Sum of electronic and thermal Enthalpies -593.147660 Eh
Sum of electronic and thermal Free Energies -593.198441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0186 1.3867 -0.1862 6.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6549 -73.2238 -70.0780 -7.9277 1.0426 0.7484

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