GENERAL INFO

Title: 000125436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -724.824800117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -1.8432 1.2468 2.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7799 -72.2567 -97.1643 -0.1004 -0.0276 -6.2752

JOB |

Energies

Energy Value Units
SCF Done: -724.824799385 Eh
Zero-point correction 0.239932 Eh
Thermal correction to Energy 0.253568 Eh
Thermal correction to Enthalpy 0.254512 Eh
Thermal correction to Gibbs Free Energy 0.199038 Eh
Sum of electronic and zero-point Energies -724.584867 Eh
Sum of electronic and thermal Energies -724.571232 Eh
Sum of electronic and thermal Enthalpies -724.570288 Eh
Sum of electronic and thermal Free Energies -724.625761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 1.1866 1.1994 1.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7798 -72.5685 -97.2910 -0.0980 0.0237 5.8715

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