GENERAL INFO

Title: 000284249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O
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: -725.594757917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7288 0.3759 -2.1302 2.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6267 -97.6650 -98.2305 2.6149 0.0743 2.7797

JOB |

Energies

Energy Value Units
SCF Done: -725.594749940 Eh
Zero-point correction 0.245262 Eh
Thermal correction to Energy 0.260976 Eh
Thermal correction to Enthalpy 0.261920 Eh
Thermal correction to Gibbs Free Energy 0.201293 Eh
Sum of electronic and zero-point Energies -725.349487 Eh
Sum of electronic and thermal Energies -725.333774 Eh
Sum of electronic and thermal Enthalpies -725.332830 Eh
Sum of electronic and thermal Free Energies -725.393457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7278 0.0916 2.1607 2.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8127 -96.3723 -99.7591 -2.9702 0.6149 2.5271

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