GENERAL INFO

Title: 000269061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163913
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: -725.693038964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0524 -2.1211 -0.0674 2.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5940 -89.1285 -106.4215 9.0343 1.8508 -1.6425

JOB |

Energies

Energy Value Units
SCF Done: -725.693044014 Eh
Zero-point correction 0.248549 Eh
Thermal correction to Energy 0.263829 Eh
Thermal correction to Enthalpy 0.264774 Eh
Thermal correction to Gibbs Free Energy 0.205501 Eh
Sum of electronic and zero-point Energies -725.444495 Eh
Sum of electronic and thermal Energies -725.429215 Eh
Sum of electronic and thermal Enthalpies -725.428270 Eh
Sum of electronic and thermal Free Energies -725.487543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 2.1208 0.0926 2.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0507 -89.6258 -106.4882 -8.6522 -1.6575 -1.5810

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