GENERAL INFO

Title: 000271264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.809449553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6215 -6.7701 -0.7602 6.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5614 -106.9344 -105.2305 -10.3086 -1.4162 1.9447

JOB |

Energies

Energy Value Units
SCF Done: -800.809473507 Eh
Zero-point correction 0.252751 Eh
Thermal correction to Energy 0.268312 Eh
Thermal correction to Enthalpy 0.269256 Eh
Thermal correction to Gibbs Free Energy 0.207351 Eh
Sum of electronic and zero-point Energies -800.556722 Eh
Sum of electronic and thermal Energies -800.541162 Eh
Sum of electronic and thermal Enthalpies -800.540217 Eh
Sum of electronic and thermal Free Energies -800.602122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6496 -6.6815 -1.3178 6.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4588 -105.2216 -106.5796 10.3679 1.7394 -2.2220

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