GENERAL INFO

Title: 000245214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148614
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: -725.596199027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3639 4.4909 1.1541 4.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2262 -106.9103 -97.8369 5.4510 -2.9558 -2.8301

JOB |

Energies

Energy Value Units
SCF Done: -725.596186983 Eh
Zero-point correction 0.243762 Eh
Thermal correction to Energy 0.258088 Eh
Thermal correction to Enthalpy 0.259032 Eh
Thermal correction to Gibbs Free Energy 0.201304 Eh
Sum of electronic and zero-point Energies -725.352425 Eh
Sum of electronic and thermal Energies -725.338099 Eh
Sum of electronic and thermal Enthalpies -725.337155 Eh
Sum of electronic and thermal Free Energies -725.394883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4125 -4.6288 -0.1865 4.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0480 -107.6386 -97.3565 4.7099 3.8086 -0.7710

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